2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide

C19H31N3O5S — CID 54188592

IUPAC2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide
SMILESCOc1cccc(S(=O)(=O)N2CCCC(NC(=O)C(N)CC(C)C)[C@@H](O)C2)c1
InChIInChI=1S/C19H31N3O5S/c1-13(2)10-16(20)19(24)21-17-8-5-9-22(12-18(17)23)28(25,26)15-7-4-6-14(11-15)27-3/h4,6-7,11,13,16-18,23H,5,8-10,12,20H2,1-3H3,(H,21,24)/t16?,17?,18-/m0/s1
InChIKeyPGWRSJUGPQLILK-ABHNRTSZSA-N
MW413.54 g/mol
LogP0.70
Rot. Bonds7

About 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide

2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide (PubChem CID 54188592) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide
PubChem CID54188592
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide
SMILESCOc1cccc(S(=O)(=O)N2CCCC(NC(=O)C(N)CC(C)C)[C@@H](O)C2)c1
InChIInChI=1S/C19H31N3O5S/c1-13(2)10-16(20)19(24)21-17-8-5-9-22(12-18(17)23)28(25,26)15-7-4-6-14(11-15)27-3/h4,6-7,11,13,16-18,23H,5,8-10,12,20H2,1-3H3,(H,21,24)/t16?,17?,18-/m0/s1
InChIKeyPGWRSJUGPQLILK-ABHNRTSZSA-N
XLogP0.70
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 56981089
(2S)-2-amino-N-[3-hydroxy-1-(1,3-thiazol-2-ylsulfonyl)azepan-4-yl]-4-methylpentanamide
CID 69313114
N-[1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]-4-methylpentanamide
CID 70088687
N-(3-hydroxycyclohexyl)-1-(3-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 76823868
(3S)-N-cyclohexyl-1-(3-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 11531019
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
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
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'-[(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxyazepan-4-yl]pentanediamide
CID 173158507
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
(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
CID 69310541

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide?
The IUPAC name of 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide (CID 54188592) is 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide.
What is the SMILES notation for 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide?
The canonical SMILES for 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide is COc1cccc(S(=O)(=O)N2CCCC(NC(=O)C(N)CC(C)C)[C@@H](O)C2)c1.
What is the InChIKey of 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide?
The InChIKey is PGWRSJUGPQLILK-ABHNRTSZSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-13(2)10-16(20)19(24)21-17-8-5-9-22(12-18(17)23)28(25,26)15-7-4-6-14(11-15)27-3/h4,6-7,11,13,16-18,23H,5,8-10,12,20H2,1-3H3,(H,21,24)/t16?,17?,18-/m0/s1.
What are the key properties of 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide?
2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide has a molecular weight of 413.54 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S)-3-hydroxy-1-(3-methoxyphenyl)sulfonylazepan-4-yl]-4-methylpentanamide is sourced from PubChem (CID 54188592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).