N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide

C19H20N4O3S — CID 155900012

IUPACN-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCn3c(nc4ccccc43)C2)cc1
InChIInChI=1S/C19H20N4O3S/c1-14(24)20-15-7-9-16(10-8-15)27(25,26)22-11-4-12-23-18-6-3-2-5-17(18)21-19(23)13-22/h2-3,5-10H,4,11-13H2,1H3,(H,20,24)
InChIKeyNQLQCHBIODKMIF-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.59
Rot. Bonds3

About N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide

N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide (PubChem CID 155900012) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide
PubChem CID155900012
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCn3c(nc4ccccc43)C2)cc1
InChIInChI=1S/C19H20N4O3S/c1-14(24)20-15-7-9-16(10-8-15)27(25,26)22-11-4-12-23-18-6-3-2-5-17(18)21-19(23)13-22/h2-3,5-10H,4,11-13H2,1H3,(H,20,24)
InChIKeyNQLQCHBIODKMIF-UHFFFAOYSA-N
XLogP2.59
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 110872466
2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
CID 20866198
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
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N-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
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N-(4-fluorophenyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxamide
CID 3238265
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
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2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 23739711
N-[4-(4-quinoxalin-2-yloxypiperidin-1-yl)sulfonylphenyl]acetamide
CID 90560100
4-pyrrolidin-1-ylsulfonyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)benzamide
CID 16552567
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide (CID 155900012) is N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCCn3c(nc4ccccc43)C2)cc1.
What is the InChIKey of N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide?
The InChIKey is NQLQCHBIODKMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-14(24)20-15-7-9-16(10-8-15)27(25,26)22-11-4-12-23-18-6-3-2-5-17(18)21-19(23)13-22/h2-3,5-10H,4,11-13H2,1H3,(H,20,24).
What are the key properties of N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide?
N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]benzimidazol-2-ylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 155900012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).