2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid

C20H25NO5S — CID 22907064

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H25NO5S/c1-15(2)13-19(20(22)23)21(14-16-7-5-4-6-8-16)27(24,25)18-11-9-17(26-3)10-12-18/h4-12,15,19H,13-14H2,1-3H3,(H,22,23)
InChIKeyBIBOWTHSASYDGJ-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.39
Rot. Bonds9

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 22907064) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID22907064
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H25NO5S/c1-15(2)13-19(20(22)23)21(14-16-7-5-4-6-8-16)27(24,25)18-11-9-17(26-3)10-12-18/h4-12,15,19H,13-14H2,1-3H3,(H,22,23)
InChIKeyBIBOWTHSASYDGJ-UHFFFAOYSA-N
XLogP3.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 22711666
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 154653225
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(dimethylamino)-N-hydroxyhexanamide
CID 10742152
(2R)-2-[(4-chlorophenyl)sulfonyl-[(3-methoxyphenyl)methyl]amino]-4-methylpentanamide
CID 71462262
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
CID 154081171
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326
methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(1-methyltetrazol-5-yl)propanoate
CID 22856287
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-4-methylpentanamide
CID 22907097

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid (CID 22907064) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is BIBOWTHSASYDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15(2)13-19(20(22)23)21(14-16-7-5-4-6-8-16)27(24,25)18-11-9-17(26-3)10-12-18/h4-12,15,19H,13-14H2,1-3H3,(H,22,23).
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 391.49 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 22907064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).