5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide

C19H30N4O4S — CID 56579751

IUPAC5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCCCN2CCCCCC2)c1
InChIInChI=1S/C19H30N4O4S/c1-15(24)21-16-8-9-18(22-28(2,26)27)17(14-16)19(25)20-10-7-13-23-11-5-3-4-6-12-23/h8-9,14,22H,3-7,10-13H2,1-2H3,(H,20,25)(H,21,24)
InChIKeyVWKIXJSHUFFLTN-UHFFFAOYSA-N
MW410.54 g/mol
LogP2.01
Rot. Bonds8

About 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide

5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide (PubChem CID 56579751) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide.

Molecular Properties

Compound Name5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide
PubChem CID56579751
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Name5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCCCN2CCCCCC2)c1
InChIInChI=1S/C19H30N4O4S/c1-15(24)21-16-8-9-18(22-28(2,26)27)17(14-16)19(25)20-10-7-13-23-11-5-3-4-6-12-23/h8-9,14,22H,3-7,10-13H2,1-2H3,(H,20,25)(H,21,24)
InChIKeyVWKIXJSHUFFLTN-UHFFFAOYSA-N
XLogP2.01
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.01
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

6-[[5-acetamido-2-(methanesulfonamido)benzoyl]amino]hexanoic acid
CID 119220222
5-acetamido-2-(methanesulfonamido)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 56539881
5-acetamido-2-fluoro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119391077
5-acetamido-2-(methanesulfonamido)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 56579334
5-acetamido-N-(2-amino-2-ethylbutyl)-2-(methanesulfonamido)benzamide;hydrochloride
CID 119643324
5-acetamido-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(methanesulfonamido)benzamide
CID 56579538
5-acetamido-2-(methanesulfonamido)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 56516205
N-[4-(3-pyrrolidin-1-ylpropylamino)phenyl]acetamide
CID 61494179
2-(4-acetamidophenyl)-6-methyl-N-(3-piperidin-1-ylpropyl)quinoline-4-carboxamide
CID 46375387
5-acetamido-N-[3-(cyclopropanecarbonylamino)phenyl]-2-(methanesulfonamido)benzamide
CID 56515740
5-acetamido-2-(methanesulfonamido)-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453672
5-acetamido-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3470167

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide?
The IUPAC name of 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide (CID 56579751) is 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide.
What is the SMILES notation for 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide?
The canonical SMILES for 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide is CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCCCN2CCCCCC2)c1.
What is the InChIKey of 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide?
The InChIKey is VWKIXJSHUFFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-15(24)21-16-8-9-18(22-28(2,26)27)17(14-16)19(25)20-10-7-13-23-11-5-3-4-6-12-23/h8-9,14,22H,3-7,10-13H2,1-2H3,(H,20,25)(H,21,24).
What are the key properties of 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide?
5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide has a molecular weight of 410.54 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide is sourced from PubChem (CID 56579751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).