2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid

C32H31ClN2O9S2 — CID 171538417

IUPAC2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC=O)C/C(C)=C/c2c(N(CC(=O)O)S(=O)(=O)c3ccc(-c4ccco4)cc3)ccc(Cl)c2C)cc1
InChIInChI=1S/C32H31ClN2O9S2/c1-22(20-34(16-17-36)45(39,40)26-12-8-25(43-3)9-13-26)19-28-23(2)29(33)14-15-30(28)35(21-32(37)38)46(41,42)27-10-6-24(7-11-27)31-5-4-18-44-31/h4-15,17-19H,16,20-21H2,1-3H3,(H,37,38)/b22-19+
InChIKeyMXJZHXDQKVIDRO-ZBJSNUHESA-N
MW687.19 g/mol
LogP5.49
Rot. Bonds14

About 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid

2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid (PubChem CID 171538417) has the molecular formula C32H31ClN2O9S2 and a molecular weight of 687.19 g/mol. Its IUPAC name is 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid
PubChem CID171538417
Molecular FormulaC32H31ClN2O9S2
Molecular Weight687.19 g/mol
Exact Mass686.12
IUPAC Name2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC=O)C/C(C)=C/c2c(N(CC(=O)O)S(=O)(=O)c3ccc(-c4ccco4)cc3)ccc(Cl)c2C)cc1
InChIInChI=1S/C32H31ClN2O9S2/c1-22(20-34(16-17-36)45(39,40)26-12-8-25(43-3)9-13-26)19-28-23(2)29(33)14-15-30(28)35(21-32(37)38)46(41,42)27-10-6-24(7-11-27)31-5-4-18-44-31/h4-15,17-19H,16,20-21H2,1-3H3,(H,37,38)/b22-19+
InChIKeyMXJZHXDQKVIDRO-ZBJSNUHESA-N
XLogP5.49
TPSA151.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.19
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid (CID 171538417) is 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid is COc1ccc(S(=O)(=O)N(CC=O)C/C(C)=C/c2c(N(CC(=O)O)S(=O)(=O)c3ccc(-c4ccco4)cc3)ccc(Cl)c2C)cc1.
What is the InChIKey of 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid?
The InChIKey is MXJZHXDQKVIDRO-ZBJSNUHESA-N. The full InChI is InChI=1S/C32H31ClN2O9S2/c1-22(20-34(16-17-36)45(39,40)26-12-8-25(43-3)9-13-26)19-28-23(2)29(33)14-15-30(28)35(21-32(37)38)46(41,42)27-10-6-24(7-11-27)31-5-4-18-44-31/h4-15,17-19H,16,20-21H2,1-3H3,(H,37,38)/b22-19+.
What are the key properties of 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid?
2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid has a molecular weight of 687.19 g/mol, XLogP of 5.49, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[4-(furan-2-yl)phenyl]sulfonyl-2-[(E)-3-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]-2-methylprop-1-enyl]-3-methylanilino]acetic acid is sourced from PubChem (CID 171538417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).