3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide

C27H36N2O3S — CID 133191357

IUPAC3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
SMILESCCC(NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H36N2O3S/c1-3-25(23-15-14-21-10-6-7-11-22(21)18-23)28-27(30)24-13-12-20(2)26(19-24)33(31,32)29-16-8-4-5-9-17-29/h12-15,18-19,25H,3-11,16-17H2,1-2H3,(H,28,30)
InChIKeyLZNNSDXKWVDSRD-UHFFFAOYSA-N
MW468.66 g/mol
LogP5.32
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide

3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide (PubChem CID 133191357) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
PubChem CID133191357
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Name3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
SMILESCCC(NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H36N2O3S/c1-3-25(23-15-14-21-10-6-7-11-22(21)18-23)28-27(30)24-13-12-20(2)26(19-24)33(31,32)29-16-8-4-5-9-17-29/h12-15,18-19,25H,3-11,16-17H2,1-2H3,(H,28,30)
InChIKeyLZNNSDXKWVDSRD-UHFFFAOYSA-N
XLogP5.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzamide
CID 100531608
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 132670385
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100705656
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 94020029
N-[1-(4-ethylphenyl)ethyl]-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 133166385
4-methyl-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43875754
3-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191648
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 133162026
4-chloro-3-[(4-methylphenyl)sulfamoyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191328
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
N-[4-[(2R)-butan-2-yl]phenyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7935740
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide
CID 133191404

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide (CID 133191357) is 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide is CCC(NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
The InChIKey is LZNNSDXKWVDSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-3-25(23-15-14-21-10-6-7-11-22(21)18-23)28-27(30)24-13-12-20(2)26(19-24)33(31,32)29-16-8-4-5-9-17-29/h12-15,18-19,25H,3-11,16-17H2,1-2H3,(H,28,30).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide has a molecular weight of 468.66 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]benzamide is sourced from PubChem (CID 133191357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).