N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide

C24H31N3O6S — CID 17191781

IUPACN-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C24H31N3O6S/c1-32-20-15-18(16-21(17-20)33-2)24(29)25-12-11-23(28)26-19-7-9-22(10-8-19)34(30,31)27-13-5-3-4-6-14-27/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyXERCIJRNZGRDNU-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.03
Rot. Bonds9

About N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide

N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide (PubChem CID 17191781) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide
PubChem CID17191781
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C24H31N3O6S/c1-32-20-15-18(16-21(17-20)33-2)24(29)25-12-11-23(28)26-19-7-9-22(10-8-19)34(30,31)27-13-5-3-4-6-14-27/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyXERCIJRNZGRDNU-UHFFFAOYSA-N
XLogP3.03
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dimethoxy-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 17191768
N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide
CID 17226245
3-methoxy-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 17226232
4-methoxy-N-[4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 55624016
3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide
CID 17191829
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
4-(azepan-1-ylsulfonyl)-N-(3,5-dimethoxyphenyl)benzamide
CID 7772876
N-[3-(4-fluoroanilino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191634
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55499906
N-(3-anilino-3-oxopropyl)-3,5-dimethoxybenzamide
CID 17191598

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide (CID 17191781) is N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide?
The InChIKey is XERCIJRNZGRDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-32-20-15-18(16-21(17-20)33-2)24(29)25-12-11-23(28)26-19-7-9-22(10-8-19)34(30,31)27-13-5-3-4-6-14-27/h7-10,15-17H,3-6,11-14H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide?
N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide has a molecular weight of 489.59 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 17191781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).