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

C28H32ClN3O7S — CID 59045836

IUPACN-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)CC3=O)cc2c1
InChIInChI=1S/C28H32ClN3O7S/c1-17(2)12-23(31-28(35)26-14-18-13-20(38-3)9-10-25(18)39-26)27(34)30-22-8-5-11-32(16-24(22)33)40(36,37)21-7-4-6-19(29)15-21/h4,6-7,9-10,13-15,17,22-23H,5,8,11-12,16H2,1-3H3,(H,30,34)(H,31,35)/t22-,23-/m0/s1
InChIKeyJNDDSVFREZUXIG-GOTSBHOMSA-N
MW590.10 g/mol
LogP3.78
Rot. Bonds9

About 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

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 (PubChem CID 59045836) has the molecular formula C28H32ClN3O7S and a molecular weight of 590.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
PubChem CID59045836
Molecular FormulaC28H32ClN3O7S
Molecular Weight590.10 g/mol
Exact Mass589.16
IUPAC NameN-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)CC3=O)cc2c1
InChIInChI=1S/C28H32ClN3O7S/c1-17(2)12-23(31-28(35)26-14-18-13-20(38-3)9-10-25(18)39-26)27(34)30-22-8-5-11-32(16-24(22)33)40(36,37)21-7-4-6-19(29)15-21/h4,6-7,9-10,13-15,17,22-23H,5,8,11-12,16H2,1-3H3,(H,30,34)(H,31,35)/t22-,23-/m0/s1
InChIKeyJNDDSVFREZUXIG-GOTSBHOMSA-N
XLogP3.78
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.10
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045797
5-methoxy-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045843
5-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045867
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-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 59045822
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
5,6-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-thiophen-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 69307981
N-[(2S)-1-[[1-(2-fluorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,6-dimethoxy-1-benzofuran-2-carboxamide
CID 69313139
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-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate
CID 69145487

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2oc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4)CC3=O)cc2c1.
What is the InChIKey of 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?
The InChIKey is JNDDSVFREZUXIG-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H32ClN3O7S/c1-17(2)12-23(31-28(35)26-14-18-13-20(38-3)9-10-25(18)39-26)27(34)30-22-8-5-11-32(16-24(22)33)40(36,37)21-7-4-6-19(29)15-21/h4,6-7,9-10,13-15,17,22-23H,5,8,11-12,16H2,1-3H3,(H,30,34)(H,31,35)/t22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 590.10 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59045836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).