4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide

C18H20ClN3O3S — CID 59176995

IUPAC4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(CO)ccc21
InChIInChI=1S/C18H20ClN3O3S/c1-3-22-17-9-4-13(11-23)10-16(17)20-18(22)12(2)21-26(24,25)15-7-5-14(19)6-8-15/h4-10,12,21,23H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyBZVBLAIMHMZKEO-GFCCVEGCSA-N
MW393.90 g/mol
LogP3.24
Rot. Bonds6

About 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide

4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide (PubChem CID 59176995) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
PubChem CID59176995
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
SMILESCCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(CO)ccc21
InChIInChI=1S/C18H20ClN3O3S/c1-3-22-17-9-4-13(11-23)10-16(17)20-18(22)12(2)21-26(24,25)15-7-5-14(19)6-8-15/h4-10,12,21,23H,3,11H2,1-2H3/t12-/m1/s1
InChIKeyBZVBLAIMHMZKEO-GFCCVEGCSA-N
XLogP3.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide (CID 59176995) is 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide is CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(CO)ccc21.
What is the InChIKey of 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
The InChIKey is BZVBLAIMHMZKEO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-3-22-17-9-4-13(11-23)10-16(17)20-18(22)12(2)21-26(24,25)15-7-5-14(19)6-8-15/h4-10,12,21,23H,3,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide?
4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide has a molecular weight of 393.90 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-[1-ethyl-5-(hydroxymethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 59176995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).