3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

C31H28Cl2FNO6S — CID 58531548

IUPAC3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESO=C(CCC(O)CO)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C31H28Cl2FNO6S/c32-25-8-6-22(7-9-25)23-3-1-2-21(14-23)18-35(17-20-4-10-26(34)11-5-20)42(40,41)30-16-24(15-28(33)31(30)39)29(38)13-12-27(37)19-36/h1-11,14-16,27,36-37,39H,12-13,17-19H2
InChIKeyYDDPHLJWGVVJET-UHFFFAOYSA-N
MW632.54 g/mol
LogP6.21
Rot. Bonds12

About 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (PubChem CID 58531548) has the molecular formula C31H28Cl2FNO6S and a molecular weight of 632.54 g/mol. Its IUPAC name is 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
PubChem CID58531548
Molecular FormulaC31H28Cl2FNO6S
Molecular Weight632.54 g/mol
Exact Mass631.10
IUPAC Name3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILESO=C(CCC(O)CO)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C31H28Cl2FNO6S/c32-25-8-6-22(7-9-25)23-3-1-2-21(14-23)18-35(17-20-4-10-26(34)11-5-20)42(40,41)30-16-24(15-28(33)31(30)39)29(38)13-12-27(37)19-36/h1-11,14-16,27,36-37,39H,12-13,17-19H2
InChIKeyYDDPHLJWGVVJET-UHFFFAOYSA-N
XLogP6.21
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.54
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (CID 58531548) is 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is O=C(CCC(O)CO)c1cc(Cl)c(O)c(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is YDDPHLJWGVVJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2FNO6S/c32-25-8-6-22(7-9-25)23-3-1-2-21(14-23)18-35(17-20-4-10-26(34)11-5-20)42(40,41)30-16-24(15-28(33)31(30)39)29(38)13-12-27(37)19-36/h1-11,14-16,27,36-37,39H,12-13,17-19H2.
What are the key properties of 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 632.54 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-5-(4,5-dihydroxypentanoyl)-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 58531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).