2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate

C16H16NO5S- — CID 4075518

IUPAC2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOc1cccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])c1
InChIInChI=1S/C16H17NO5S/c1-22-13-8-5-9-14(11-13)23(20,21)17-15(16(18)19)10-12-6-3-2-4-7-12/h2-9,11,15,17H,10H2,1H3,(H,18,19)/p-1
InChIKeyBLIMNFLGMZZQAT-UHFFFAOYSA-M
MW334.37 g/mol
LogP0.33
Rot. Bonds7

About 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate

2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 4075518) has the molecular formula C16H16NO5S- and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID4075518
Molecular FormulaC16H16NO5S-
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOc1cccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])c1
InChIInChI=1S/C16H17NO5S/c1-22-13-8-5-9-14(11-13)23(20,21)17-15(16(18)19)10-12-6-3-2-4-7-12/h2-9,11,15,17H,10H2,1H3,(H,18,19)/p-1
InChIKeyBLIMNFLGMZZQAT-UHFFFAOYSA-M
XLogP0.33
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115181
2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4984236
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
(2R)-2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoate
CID 6942145
(2R)-3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 2338691
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
(2R)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 9115177
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
(2S)-5-amino-2-[(3-methoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 81264713

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate (CID 4075518) is 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate is COc1cccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)[O-])c1.
What is the InChIKey of 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is BLIMNFLGMZZQAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO5S/c1-22-13-8-5-9-14(11-13)23(20,21)17-15(16(18)19)10-12-6-3-2-4-7-12/h2-9,11,15,17H,10H2,1H3,(H,18,19)/p-1.
What are the key properties of 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate?
2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 334.37 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 4075518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).