N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C28H35N3O7S — CID 56981089

IUPACN-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCCC(NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4o3)[C@@H](O)C2)c1
InChIInChI=1S/C28H35N3O7S/c1-18(2)14-23(30-28(34)26-15-19-8-4-5-12-25(19)38-26)27(33)29-22-11-7-13-31(17-24(22)32)39(35,36)21-10-6-9-20(16-21)37-3/h4-6,8-10,12,15-16,18,22-24,32H,7,11,13-14,17H2,1-3H3,(H,29,33)(H,30,34)/t22?,23?,24-/m0/s1
InChIKeyKDSLNCYBKBWMSE-VHYCJAOWSA-N
MW557.67 g/mol
LogP2.92
Rot. Bonds9

About N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 56981089) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID56981089
Molecular FormulaC28H35N3O7S
Molecular Weight557.67 g/mol
Exact Mass557.22
IUPAC NameN-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCCC(NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4o3)[C@@H](O)C2)c1
InChIInChI=1S/C28H35N3O7S/c1-18(2)14-23(30-28(34)26-15-19-8-4-5-12-25(19)38-26)27(33)29-22-11-7-13-31(17-24(22)32)39(35,36)21-10-6-9-20(16-21)37-3/h4-6,8-10,12,15-16,18,22-24,32H,7,11,13-14,17H2,1-3H3,(H,29,33)(H,30,34)/t22?,23?,24-/m0/s1
InChIKeyKDSLNCYBKBWMSE-VHYCJAOWSA-N
XLogP2.92
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[[(3S)-3-hydroxy-1-(1-oxidopyridin-1-ium-2-yl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
CID 54394089
2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide
CID 54188592
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-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
CID 59045836
5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 91249647
N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 131726980
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 69192674
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-[(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
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 54279097
N-[(2S)-1-[[(4S)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90919269

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 56981089) is N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is COc1cccc(S(=O)(=O)N2CCCC(NC(=O)C(CC(C)C)NC(=O)c3cc4ccccc4o3)[C@@H](O)C2)c1.
What is the InChIKey of N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is KDSLNCYBKBWMSE-VHYCJAOWSA-N. The full InChI is InChI=1S/C28H35N3O7S/c1-18(2)14-23(30-28(34)26-15-19-8-4-5-12-25(19)38-26)27(33)29-22-11-7-13-31(17-24(22)32)39(35,36)21-10-6-9-20(16-21)37-3/h4-6,8-10,12,15-16,18,22-24,32H,7,11,13-14,17H2,1-3H3,(H,29,33)(H,30,34)/t22?,23?,24-/m0/s1.
What are the key properties of N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?
N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 56981089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).