N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide

C21H20N4O4S — CID 70701378

IUPACN-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4[nH]3)cc2)c1O
InChIInChI=1S/C21H20N4O4S/c1-29-19-8-4-5-14(20(19)26)13-22-15-9-11-16(12-10-15)30(27,28)25-21-23-17-6-2-3-7-18(17)24-21/h2-12,22,26H,13H2,1H3,(H2,23,24,25)
InChIKeyKRAHWYARTAFAAJ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.69
Rot. Bonds7

About N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide

N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (PubChem CID 70701378) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
PubChem CID70701378
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide
SMILESCOc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4[nH]3)cc2)c1O
InChIInChI=1S/C21H20N4O4S/c1-29-19-8-4-5-14(20(19)26)13-22-15-9-11-16(12-10-15)30(27,28)25-21-23-17-6-2-3-7-18(17)24-21/h2-12,22,26H,13H2,1H3,(H2,23,24,25)
InChIKeyKRAHWYARTAFAAJ-UHFFFAOYSA-N
XLogP3.69
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide (CID 70701378) is N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4[nH]3)cc2)c1O.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is KRAHWYARTAFAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-29-19-8-4-5-14(20(19)26)13-22-15-9-11-16(12-10-15)30(27,28)25-21-23-17-6-2-3-7-18(17)24-21/h2-12,22,26H,13H2,1H3,(H2,23,24,25).
What are the key properties of N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide?
N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 70701378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).