1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid

C45H59N9O9S2 — CID 160816801

IUPAC1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)O)cn3)ccc2n1CC1CCOCC1.CC(C)NC(=O)c1cnn(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)c1
InChIInChI=1S/C24H33N5O4S.C21H26N4O5S/c1-16(2)26-22(30)18-13-25-29(15-18)34(31,32)19-6-7-21-20(12-19)27-23(24(3,4)5)28(21)14-17-8-10-33-11-9-17;1-21(2,3)20-23-17-10-16(31(28,29)25-13-15(11-22-25)19(26)27)4-5-18(17)24(20)12-14-6-8-30-9-7-14/h6-7,12-13,15-17H,8-11,14H2,1-5H3,(H,26,30);4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,26,27)
InChIKeySEZWLVHITCHHNM-UHFFFAOYSA-N
MW934.15 g/mol
LogP6.22
Rot. Bonds11

About 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid

1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid (PubChem CID 160816801) has the molecular formula C45H59N9O9S2 and a molecular weight of 934.15 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
PubChem CID160816801
Molecular FormulaC45H59N9O9S2
Molecular Weight934.15 g/mol
Exact Mass933.39
IUPAC Name1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)O)cn3)ccc2n1CC1CCOCC1.CC(C)NC(=O)c1cnn(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)c1
InChIInChI=1S/C24H33N5O4S.C21H26N4O5S/c1-16(2)26-22(30)18-13-25-29(15-18)34(31,32)19-6-7-21-20(12-19)27-23(24(3,4)5)28(21)14-17-8-10-33-11-9-17;1-21(2,3)20-23-17-10-16(31(28,29)25-13-15(11-22-25)19(26)27)4-5-18(17)24(20)12-14-6-8-30-9-7-14/h6-7,12-13,15-17H,8-11,14H2,1-5H3,(H,26,30);4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,26,27)
InChIKeySEZWLVHITCHHNM-UHFFFAOYSA-N
XLogP6.22
TPSA224.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.15
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-cyclopropylpyrazole-4-carboxamide
CID 161316992
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
CID 158115430
N-ethyl-1-[2-(2-methylbutan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxamide
CID 23660487
2-tert-butyl-5-(4-methylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23659708
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 160880672
2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrole-3-carboxylic acid
CID 162060141
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazol-3-amine
CID 23659908
2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride;2-tert-butyl-1-(oxan-4-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 161299296
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
2-tert-butyl-5-(2-ethylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661174
2-tert-butyl-5-(3-cyclopropylpyrazol-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole;2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazole-5-sulfonyl chloride
CID 159072158

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid (CID 160816801) is 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid is CC(C)(C)c1nc2cc(S(=O)(=O)n3cc(C(=O)O)cn3)ccc2n1CC1CCOCC1.CC(C)NC(=O)c1cnn(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)c1.
What is the InChIKey of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid?
The InChIKey is SEZWLVHITCHHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S.C21H26N4O5S/c1-16(2)26-22(30)18-13-25-29(15-18)34(31,32)19-6-7-21-20(12-19)27-23(24(3,4)5)28(21)14-17-8-10-33-11-9-17;1-21(2,3)20-23-17-10-16(31(28,29)25-13-15(11-22-25)19(26)27)4-5-18(17)24(20)12-14-6-8-30-9-7-14/h6-7,12-13,15-17H,8-11,14H2,1-5H3,(H,26,30);4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,26,27).
What are the key properties of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid?
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid has a molecular weight of 934.15 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrazole-4-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid is sourced from PubChem (CID 160816801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).