[1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate

C87H98N12O17S — CID 160610445

IUPAC[1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate
SMILESC=CCOC(=O)n1c(C(C)(C)O)nc2ccccc21.CC(O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.CCC(C)(C)OC(=O)n1c(CO)nc2ccccc21.CCC(CC)(CC)OC(=O)n1c(C(C)(C)O)nc2ccccc21.COC(=O)c1ccc2nc(CCO)[nH]c2c1.O=S(=O)(c1ccccc1)n1c(CO)nc2ccccc21
InChIInChI=1S/C18H26N2O3.C16H14N2O2.C14H12N2O3S.C14H18N2O3.C14H16N2O3.C11H12N2O3/c1-6-18(7-2,8-3)23-16(21)20-14-12-10-9-11-13(14)19-15(20)17(4,5)22;1-10(19)16-17-13-8-7-12(9-14(13)18-16)15(20)11-5-3-2-4-6-11;17-10-14-15-12-8-4-5-9-13(12)16(14)20(18,19)11-6-2-1-3-7-11;1-4-14(2,3)19-13(18)16-11-8-6-5-7-10(11)15-12(16)9-17;1-4-9-19-13(17)16-11-8-6-5-7-10(11)15-12(16)14(2,3)18;1-16-11(15)7-2-3-8-9(6-7)13-10(12-8)4-5-14/h9-12,22H,6-8H2,1-5H3;2-10,19H,1H3,(H,17,18);1-9,17H,10H2;5-8,17H,4,9H2,1-3H3;4-8,18H,1,9H2,2-3H3;2-3,6,14H,4-5H2,1H3,(H,12,13)
InChIKeyRFLHHPZQGPFIBD-UHFFFAOYSA-N
MW1615.87 g/mol
LogP14.85
Rot. Bonds20

About [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate

[1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate (PubChem CID 160610445) has the molecular formula C87H98N12O17S and a molecular weight of 1615.87 g/mol. Its IUPAC name is [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate
PubChem CID160610445
Molecular FormulaC87H98N12O17S
Molecular Weight1615.87 g/mol
Exact Mass1614.69
IUPAC Name[1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate
SMILESC=CCOC(=O)n1c(C(C)(C)O)nc2ccccc21.CC(O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.CCC(C)(C)OC(=O)n1c(CO)nc2ccccc21.CCC(CC)(CC)OC(=O)n1c(C(C)(C)O)nc2ccccc21.COC(=O)c1ccc2nc(CCO)[nH]c2c1.O=S(=O)(c1ccccc1)n1c(CO)nc2ccccc21
InChIInChI=1S/C18H26N2O3.C16H14N2O2.C14H12N2O3S.C14H18N2O3.C14H16N2O3.C11H12N2O3/c1-6-18(7-2,8-3)23-16(21)20-14-12-10-9-11-13(14)19-15(20)17(4,5)22;1-10(19)16-17-13-8-7-12(9-14(13)18-16)15(20)11-5-3-2-4-6-11;17-10-14-15-12-8-4-5-9-13(12)16(14)20(18,19)11-6-2-1-3-7-11;1-4-14(2,3)19-13(18)16-11-8-6-5-7-10(11)15-12(16)9-17;1-4-9-19-13(17)16-11-8-6-5-7-10(11)15-12(16)14(2,3)18;1-16-11(15)7-2-3-8-9(6-7)13-10(12-8)4-5-14/h9-12,22H,6-8H2,1-5H3;2-10,19H,1H3,(H,17,18);1-9,17H,10H2;5-8,17H,4,9H2,1-3H3;4-8,18H,1,9H2,2-3H3;2-3,6,14H,4-5H2,1H3,(H,12,13)
InChIKeyRFLHHPZQGPFIBD-UHFFFAOYSA-N
XLogP14.85
TPSA406.43 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001615.87
LogP ≤ 514.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate?
The IUPAC name of [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate (CID 160610445) is [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate.
What is the SMILES notation for [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate?
The canonical SMILES for [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate is C=CCOC(=O)n1c(C(C)(C)O)nc2ccccc21.CC(O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.CCC(C)(C)OC(=O)n1c(CO)nc2ccccc21.CCC(CC)(CC)OC(=O)n1c(C(C)(C)O)nc2ccccc21.COC(=O)c1ccc2nc(CCO)[nH]c2c1.O=S(=O)(c1ccccc1)n1c(CO)nc2ccccc21.
What is the InChIKey of [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate?
The InChIKey is RFLHHPZQGPFIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C16H14N2O2.C14H12N2O3S.C14H18N2O3.C14H16N2O3.C11H12N2O3/c1-6-18(7-2,8-3)23-16(21)20-14-12-10-9-11-13(14)19-15(20)17(4,5)22;1-10(19)16-17-13-8-7-12(9-14(13)18-16)15(20)11-5-3-2-4-6-11;17-10-14-15-12-8-4-5-9-13(12)16(14)20(18,19)11-6-2-1-3-7-11;1-4-14(2,3)19-13(18)16-11-8-6-5-7-10(11)15-12(16)9-17;1-4-9-19-13(17)16-11-8-6-5-7-10(11)15-12(16)14(2,3)18;1-16-11(15)7-2-3-8-9(6-7)13-10(12-8)4-5-14/h9-12,22H,6-8H2,1-5H3;2-10,19H,1H3,(H,17,18);1-9,17H,10H2;5-8,17H,4,9H2,1-3H3;4-8,18H,1,9H2,2-3H3;2-3,6,14H,4-5H2,1H3,(H,12,13).
What are the key properties of [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate?
[1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate has a molecular weight of 1615.87 g/mol, XLogP of 14.85, 20 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)benzimidazol-2-yl]methanol;3-ethylpentan-3-yl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate;[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]-phenylmethanone;2-methylbutan-2-yl 2-(hydroxymethyl)benzimidazole-1-carboxylate;methyl 2-(2-hydroxyethyl)-3H-benzimidazole-5-carboxylate;prop-2-enyl 2-(2-hydroxypropan-2-yl)benzimidazole-1-carboxylate is sourced from PubChem (CID 160610445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).