4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide

C19H22N4O3S2 — CID 42905650

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCSc1nc2ccccc2[nH]1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H22N4O3S2/c1-13(14-8-10-15(11-9-14)28(20,25)26)21-18(24)7-4-12-27-19-22-16-5-2-3-6-17(16)23-19/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKeyVOZXNNAWALWSJV-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.96
Rot. Bonds8

About 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide

4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide (PubChem CID 42905650) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
PubChem CID42905650
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCSc1nc2ccccc2[nH]1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H22N4O3S2/c1-13(14-8-10-15(11-9-14)28(20,25)26)21-18(24)7-4-12-27-19-22-16-5-2-3-6-17(16)23-19/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26)
InChIKeyVOZXNNAWALWSJV-UHFFFAOYSA-N
XLogP2.96
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
3-amino-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 43702371
3-(1H-indol-3-yl)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 4794791
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7755963
4-oxo-4-phenyl-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 41023431
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(2-bromophenyl)ethyl]acetamide
CID 7755957
4-(1H-benzimidazol-2-ylsulfanyl)-N-(2-phenylphenyl)butanamide
CID 8001742
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
5-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]pentanamide
CID 22592096
6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
CID 22592182

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide (CID 42905650) is 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide is CC(NC(=O)CCCSc1nc2ccccc2[nH]1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide?
The InChIKey is VOZXNNAWALWSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-13(14-8-10-15(11-9-14)28(20,25)26)21-18(24)7-4-12-27-19-22-16-5-2-3-6-17(16)23-19/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,21,24)(H,22,23)(H2,20,25,26).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide?
4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide has a molecular weight of 418.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-N-[1-(4-sulfamoylphenyl)ethyl]butanamide is sourced from PubChem (CID 42905650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).