3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide

C25H34N2O4S — CID 100531608

IUPAC3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide
SMILESCC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1
InChIInChI=1S/C25H34N2O4S/c1-5-22(20-12-13-23(31-4)19(3)16-20)26-25(28)21-11-10-18(2)24(17-21)32(29,30)27-14-8-6-7-9-15-27/h10-13,16-17,22H,5-9,14-15H2,1-4H3,(H,26,28)/t22-/m1/s1
InChIKeyCRTKDGMIDOUYHN-JOCHJYFZSA-N
MW458.62 g/mol
LogP4.76
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide

3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide (PubChem CID 100531608) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide
PubChem CID100531608
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide
SMILESCC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1
InChIInChI=1S/C25H34N2O4S/c1-5-22(20-12-13-23(31-4)19(3)16-20)26-25(28)21-11-10-18(2)24(17-21)32(29,30)27-14-8-6-7-9-15-27/h10-13,16-17,22H,5-9,14-15H2,1-4H3,(H,26,28)/t22-/m1/s1
InChIKeyCRTKDGMIDOUYHN-JOCHJYFZSA-N
XLogP4.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 133162026
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100683262
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 132670385
3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191357
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[1-(4-methoxy-3-methylphenyl)propyl]benzamide
CID 133184802
N-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680617
N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680604
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013312
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 94013311
N-[1-(4-methoxy-3-methylphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133159976
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 133210137

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide (CID 100531608) is 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide is CC[C@@H](NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide?
The InChIKey is CRTKDGMIDOUYHN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-5-22(20-12-13-23(31-4)19(3)16-20)26-25(28)21-11-10-18(2)24(17-21)32(29,30)27-14-8-6-7-9-15-27/h10-13,16-17,22H,5-9,14-15H2,1-4H3,(H,26,28)/t22-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide?
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide has a molecular weight of 458.62 g/mol, XLogP of 4.76, 7 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-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide is sourced from PubChem (CID 100531608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).