N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide

C31H37N3O5S — CID 10120469

IUPACN-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide
SMILESCC(C)CC(C(=O)NC1CCCN(S(=O)(=O)c2ccccc2)CC1=O)N(C)C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C31H37N3O5S/c1-22(2)18-28(33(3)30(36)20-23-15-16-24-10-7-8-11-25(24)19-23)31(37)32-27-14-9-17-34(21-29(27)35)40(38,39)26-12-5-4-6-13-26/h4-8,10-13,15-16,19,22,27-28H,9,14,17-18,20-21H2,1-3H3,(H,32,37)
InChIKeyIASAJWNGPZYOOP-UHFFFAOYSA-N
MW563.72 g/mol
LogP3.79
Rot. Bonds9

About N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide

N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide (PubChem CID 10120469) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide
PubChem CID10120469
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC NameN-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide
SMILESCC(C)CC(C(=O)NC1CCCN(S(=O)(=O)c2ccccc2)CC1=O)N(C)C(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C31H37N3O5S/c1-22(2)18-28(33(3)30(36)20-23-15-16-24-10-7-8-11-25(24)19-23)31(37)32-27-14-9-17-34(21-29(27)35)40(38,39)26-12-5-4-6-13-26/h4-8,10-13,15-16,19,22,27-28H,9,14,17-18,20-21H2,1-3H3,(H,32,37)
InChIKeyIASAJWNGPZYOOP-UHFFFAOYSA-N
XLogP3.79
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045797
N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 90894732
N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 59045828
N-[1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 54506254
5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045863
N-[(2R)-1-[[1-(4-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 59045870
N-[(2S)-1-[[1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 142650665
N-[(2S)-1-[[(4S)-1-(4-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-methylindole-2-carboxamide
CID 59045811
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
CID 59045836
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
N-[1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]-4-methylpentanamide
CID 70088687

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide?
The IUPAC name of N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide (CID 10120469) is N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide.
What is the SMILES notation for N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide?
The canonical SMILES for N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide is CC(C)CC(C(=O)NC1CCCN(S(=O)(=O)c2ccccc2)CC1=O)N(C)C(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide?
The InChIKey is IASAJWNGPZYOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-22(2)18-28(33(3)30(36)20-23-15-16-24-10-7-8-11-25(24)19-23)31(37)32-27-14-9-17-34(21-29(27)35)40(38,39)26-12-5-4-6-13-26/h4-8,10-13,15-16,19,22,27-28H,9,14,17-18,20-21H2,1-3H3,(H,32,37).
What are the key properties of N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide?
N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide has a molecular weight of 563.72 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)-3-oxoazepan-4-yl]-4-methyl-2-[methyl-(2-naphthalen-2-ylacetyl)amino]pentanamide is sourced from PubChem (CID 10120469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).