2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate

C16H15ClNO6S2- — CID 78554929

IUPAC2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)C(=O)[O-]
InChIInChI=1S/C16H16ClNO6S2/c1-10-3-6-14(25(21,22)13-7-4-12(17)5-8-13)9-15(10)26(23,24)18-11(2)16(19)20/h3-9,11,18H,1-2H3,(H,19,20)/p-1
InChIKeyDDLWYJYOMDGBEN-UHFFFAOYSA-M
MW416.88 g/mol
LogP0.90
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate

2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate (PubChem CID 78554929) has the molecular formula C16H15ClNO6S2- and a molecular weight of 416.88 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate
PubChem CID78554929
Molecular FormulaC16H15ClNO6S2-
Molecular Weight416.88 g/mol
Exact Mass416.00
IUPAC Name2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)C(=O)[O-]
InChIInChI=1S/C16H16ClNO6S2/c1-10-3-6-14(25(21,22)13-7-4-12(17)5-8-13)9-15(10)26(23,24)18-11(2)16(19)20/h3-9,11,18H,1-2H3,(H,19,20)/p-1
InChIKeyDDLWYJYOMDGBEN-UHFFFAOYSA-M
XLogP0.90
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoic acid
CID 992315
N-(4-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 1089389
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]propanamide
CID 32996069
5-(4-chlorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 877222
(2R)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 2451311
5-(4-chlorophenyl)sulfonyl-2-methyl-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 57430116
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-2-[[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoate
CID 7811833
(2R)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 6922951
(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
CID 54991350
2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 78429212
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
CID 6940754

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate?
The IUPAC name of 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate (CID 78554929) is 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate?
The canonical SMILES for 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)C(=O)[O-].
What is the InChIKey of 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate?
The InChIKey is DDLWYJYOMDGBEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16ClNO6S2/c1-10-3-6-14(25(21,22)13-7-4-12(17)5-8-13)9-15(10)26(23,24)18-11(2)16(19)20/h3-9,11,18H,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate?
2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate has a molecular weight of 416.88 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]propanoate is sourced from PubChem (CID 78554929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).