4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate

C18H20NO5S- — CID 4173614

IUPAC4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC(CC(=O)[O-])c1ccccc1
InChIInChI=1S/C18H21NO5S/c1-13-8-9-16(24-2)17(10-13)25(22,23)19-12-15(11-18(20)21)14-6-4-3-5-7-14/h3-10,15,19H,11-12H2,1-2H3,(H,20,21)/p-1
InChIKeyOVFBGQVMIPVPID-UHFFFAOYSA-M
MW362.43 g/mol
LogP1.21
Rot. Bonds8

About 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate

4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate (PubChem CID 4173614) has the molecular formula C18H20NO5S- and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate.

Molecular Properties

Compound Name4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate
PubChem CID4173614
Molecular FormulaC18H20NO5S-
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate
SMILESCOc1ccc(C)cc1S(=O)(=O)NCC(CC(=O)[O-])c1ccccc1
InChIInChI=1S/C18H21NO5S/c1-13-8-9-16(24-2)17(10-13)25(22,23)19-12-15(11-18(20)21)14-6-4-3-5-7-14/h3-10,15,19H,11-12H2,1-2H3,(H,20,21)/p-1
InChIKeyOVFBGQVMIPVPID-UHFFFAOYSA-M
XLogP1.21
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-hydroxy-3-phenylpentyl)-2-methoxy-5-methylbenzenesulfonamide
CID 121112300
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 112992365
2-methoxy-N-(2-methoxypropyl)-5-methylbenzenesulfonamide
CID 102697579
N-[2-[(2-methoxy-5-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110292077
3-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 8512318
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-methylacetamide
CID 8801649
N-[(2R)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 41193057
5-chloro-2-methoxy-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 100551051
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
N-(3-hydroxybutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 64913326
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 90535181
2-methoxy-5-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 967907

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate?
The IUPAC name of 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate (CID 4173614) is 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate.
What is the SMILES notation for 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate?
The canonical SMILES for 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate is COc1ccc(C)cc1S(=O)(=O)NCC(CC(=O)[O-])c1ccccc1.
What is the InChIKey of 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate?
The InChIKey is OVFBGQVMIPVPID-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO5S/c1-13-8-9-16(24-2)17(10-13)25(22,23)19-12-15(11-18(20)21)14-6-4-3-5-7-14/h3-10,15,19H,11-12H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate?
4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate has a molecular weight of 362.43 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylbutanoate is sourced from PubChem (CID 4173614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).