N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide

C23H30N2O5S — CID 26921911

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1
InChIInChI=1S/C23H30N2O5S/c1-29-20-15-18(16-21(17-20)30-2)7-12-23(26)24-19-8-10-22(11-9-19)31(27,28)25-13-5-3-4-6-14-25/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,24,26)
InChIKeyVWVQNHSPWQHECX-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.84
Rot. Bonds8

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide (PubChem CID 26921911) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
PubChem CID26921911
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1
InChIInChI=1S/C23H30N2O5S/c1-29-20-15-18(16-21(17-20)30-2)7-12-23(26)24-19-8-10-22(11-9-19)31(27,28)25-13-5-3-4-6-14-25/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,24,26)
InChIKeyVWVQNHSPWQHECX-UHFFFAOYSA-N
XLogP3.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 26588789
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
3-(3,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 26689927
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
N-(4-methoxyphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 7733845
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
3-(3,5-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 26704008
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
CID 55802239
N-[4-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24603108

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide (CID 26921911) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide is COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide?
The InChIKey is VWVQNHSPWQHECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-29-20-15-18(16-21(17-20)30-2)7-12-23(26)24-19-8-10-22(11-9-19)31(27,28)25-13-5-3-4-6-14-25/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,24,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide has a molecular weight of 446.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 26921911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).