3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide

C25H32N2O3S — CID 133190863

IUPAC3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H32N2O3S/c1-19(21-14-13-20-9-4-5-10-22(20)17-21)26-25(28)23-11-8-12-24(18-23)31(29,30)27-15-6-2-3-7-16-27/h8,11-14,17-19H,2-7,9-10,15-16H2,1H3,(H,26,28)
InChIKeyNJQKLJTXKJPJJZ-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.62
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide (PubChem CID 133190863) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
PubChem CID133190863
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C25H32N2O3S/c1-19(21-14-13-20-9-4-5-10-22(20)17-21)26-25(28)23-11-8-12-24(18-23)31(29,30)27-15-6-2-3-7-16-27/h8,11-14,17-19H,2-7,9-10,15-16H2,1H3,(H,26,28)
InChIKeyNJQKLJTXKJPJJZ-UHFFFAOYSA-N
XLogP4.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-morpholin-4-ylsulfonyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 27886460
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 166350421
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
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N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7936606
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 94487619
3-(azepan-1-ylsulfonyl)-N-(1-pyridin-3-ylethyl)benzamide
CID 51193124
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 53278181
N-(1-pyridin-3-ylethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18162988
3-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide (CID 133190863) is 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide?
The InChIKey is NJQKLJTXKJPJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-19(21-14-13-20-9-4-5-10-22(20)17-21)26-25(28)23-11-8-12-24(18-23)31(29,30)27-15-6-2-3-7-16-27/h8,11-14,17-19H,2-7,9-10,15-16H2,1H3,(H,26,28).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide has a molecular weight of 440.61 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide is sourced from PubChem (CID 133190863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).