(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate

C15H12ClN3O5S — CID 23347940

IUPAC(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)Oc3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C15H12ClN3O5S/c1-23-15(20)19-14-17-12-7-6-11(8-13(12)18-14)25(21,22)24-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyWQIDJNBXBWEBFF-UHFFFAOYSA-N
MW381.80 g/mol
LogP3.16
Rot. Bonds4

About (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate

(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (PubChem CID 23347940) has the molecular formula C15H12ClN3O5S and a molecular weight of 381.80 g/mol. Its IUPAC name is (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
PubChem CID23347940
Molecular FormulaC15H12ClN3O5S
Molecular Weight381.80 g/mol
Exact Mass381.02
IUPAC Name(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
SMILESCOC(=O)Nc1nc2ccc(S(=O)(=O)Oc3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C15H12ClN3O5S/c1-23-15(20)19-14-17-12-7-6-11(8-13(12)18-14)25(21,22)24-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20)
InChIKeyWQIDJNBXBWEBFF-UHFFFAOYSA-N
XLogP3.16
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 53.16
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

(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347988
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
propyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 10267712
methyl 6-(4-chlorophenyl)sulfonyloxy-1H-benzimidazole-2-carboxylate
CID 88845141
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
CID 88844156
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 86622294
methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
CID 71323488

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The IUPAC name of (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate (CID 23347940) is (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The canonical SMILES for (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is COC(=O)Nc1nc2ccc(S(=O)(=O)Oc3ccc(Cl)cc3)cc2[nH]1.
What is the InChIKey of (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
The InChIKey is WQIDJNBXBWEBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O5S/c1-23-15(20)19-14-17-12-7-6-11(8-13(12)18-14)25(21,22)24-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20).
What are the key properties of (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate?
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate has a molecular weight of 381.80 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 23347940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).