3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide

C23H31N3O3S — CID 26178010

IUPAC3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
SMILESCN(CCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-25(21-12-5-4-6-13-21)16-10-15-24-23(27)20-11-9-14-22(19-20)30(28,29)26-17-7-2-3-8-18-26/h4-6,9,11-14,19H,2-3,7-8,10,15-18H2,1H3,(H,24,27)
InChIKeyXCVFBLIQAQLKCT-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.51
Rot. Bonds8

About 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide (PubChem CID 26178010) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
PubChem CID26178010
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide
SMILESCN(CCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIInChI=1S/C23H31N3O3S/c1-25(21-12-5-4-6-13-21)16-10-15-24-23(27)20-11-9-14-22(19-20)30(28,29)26-17-7-2-3-8-18-26/h4-6,9,11-14,19H,2-3,7-8,10,15-18H2,1H3,(H,24,27)
InChIKeyXCVFBLIQAQLKCT-UHFFFAOYSA-N
XLogP3.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2329054
N-(3-phenylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7688937
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329
N-[3-(N-methylanilino)propyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101357
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-(3-aminobutyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119498558
4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9472505
N-[2-(N-ethyl-3-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8909751
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide (CID 26178010) is 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide is CN(CCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide?
The InChIKey is XCVFBLIQAQLKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-25(21-12-5-4-6-13-21)16-10-15-24-23(27)20-11-9-14-22(19-20)30(28,29)26-17-7-2-3-8-18-26/h4-6,9,11-14,19H,2-3,7-8,10,15-18H2,1H3,(H,24,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide has a molecular weight of 429.59 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[3-(N-methylanilino)propyl]benzamide is sourced from PubChem (CID 26178010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).