N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide

C23H29N3O5S — CID 17226245

IUPACN-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H29N3O5S/c1-31-20-8-6-7-18(17-20)23(28)24-14-13-22(27)25-19-9-11-21(12-10-19)32(29,30)26-15-4-2-3-5-16-26/h6-12,17H,2-5,13-16H2,1H3,(H,24,28)(H,25,27)
InChIKeyZBWFMLATRBHZQS-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.02
Rot. Bonds8

About N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide

N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide (PubChem CID 17226245) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide
PubChem CID17226245
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C23H29N3O5S/c1-31-20-8-6-7-18(17-20)23(28)24-14-13-22(27)25-19-9-11-21(12-10-19)32(29,30)26-15-4-2-3-5-16-26/h6-12,17H,2-5,13-16H2,1H3,(H,24,28)(H,25,27)
InChIKeyZBWFMLATRBHZQS-UHFFFAOYSA-N
XLogP3.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 17226232
N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191781
3,5-dimethoxy-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 17191768
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
4-methoxy-N-[4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 55624016
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide
CID 17191829
N-[3-(4-fluoroanilino)-3-oxopropyl]-3-methoxybenzamide
CID 17226080
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55499906
3-methoxy-N-[3-oxo-3-(pyridin-4-ylamino)propyl]benzamide
CID 17226091
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17140290

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide (CID 17226245) is N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide is COc1cccc(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-methoxybenzamide?
The InChIKey is ZBWFMLATRBHZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-31-20-8-6-7-18(17-20)23(28)24-14-13-22(27)25-19-9-11-21(12-10-19)32(29,30)26-15-4-2-3-5-16-26/h6-12,17H,2-5,13-16H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide?
N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide has a molecular weight of 459.57 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide is sourced from PubChem (CID 17226245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).