(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate

C16H14ClN3O5S — CID 23347988

IUPAC(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)Oc3c(C)cccc3Cl)cc2[nH]1
InChIInChI=1S/C16H14ClN3O5S/c1-9-4-3-5-11(17)14(9)25-26(22,23)10-6-7-12-13(8-10)19-15(18-12)20-16(21)24-2/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyIGESXLVCVIMMAP-UHFFFAOYSA-N
MW395.82 g/mol
LogP3.47
Rot. Bonds4

About (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate

(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (PubChem CID 23347988) has the molecular formula C16H14ClN3O5S and a molecular weight of 395.82 g/mol. Its IUPAC name is (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Name(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
PubChem CID23347988
Molecular FormulaC16H14ClN3O5S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Name(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)Oc3c(C)cccc3Cl)cc2[nH]1
InChIInChI=1S/C16H14ClN3O5S/c1-9-4-3-5-11(17)14(9)25-26(22,23)10-6-7-12-13(8-10)19-15(18-12)20-16(21)24-2/h3-8H,1-2H3,(H2,18,19,20,21)
InChIKeyIGESXLVCVIMMAP-UHFFFAOYSA-N
XLogP3.47
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 10267712
methyl N-[6-[(1S)-1-(2-hydroxy-3-methylanilino)-2-methylpropyl]sulfonyl-1H-benzimidazol-2-yl]carbamate
CID 173300178
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
2,3-dichlorophenol;methyl N-(1H-benzimidazol-2-yl)carbamate
CID 175010873
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 86622294
ethyl N-(6-chlorosulfonyl-1H-benzimidazol-2-yl)carbamate;hydrochloride
CID 88721459
methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 70630653
methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 71323488

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The IUPAC name of (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (CID 23347988) is (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is COC(=O)Nc1nc2ccc(S(=O)(=O)Oc3c(C)cccc3Cl)cc2[nH]1.
What is the InChIKey of (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The InChIKey is IGESXLVCVIMMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5S/c1-9-4-3-5-11(17)14(9)25-26(22,23)10-6-7-12-13(8-10)19-15(18-12)20-16(21)24-2/h3-8H,1-2H3,(H2,18,19,20,21).
What are the key properties of (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate has a molecular weight of 395.82 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 23347988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).