5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide

C30H23Cl2FN4O4S — CID 66616542

IUPAC5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide
SMILESO=C(Nc1cn[nH]c1)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O
InChIInChI=1S/C30H23Cl2FN4O4S/c31-23-8-6-21(7-9-23)22-3-1-2-20(12-22)18-37(17-19-4-10-25(33)11-5-19)42(40,41)28-14-24(32)13-27(29(28)38)30(39)36-26-15-34-35-16-26/h1-16,38H,17-18H2,(H,34,35)(H,36,39)
InChIKeyMAZWXEMMDRBTDS-UHFFFAOYSA-N
MW625.51 g/mol
LogP6.87
Rot. Bonds9

About 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide

5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide (PubChem CID 66616542) has the molecular formula C30H23Cl2FN4O4S and a molecular weight of 625.51 g/mol. Its IUPAC name is 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound Name5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide
PubChem CID66616542
Molecular FormulaC30H23Cl2FN4O4S
Molecular Weight625.51 g/mol
Exact Mass624.08
IUPAC Name5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide
SMILESO=C(Nc1cn[nH]c1)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O
InChIInChI=1S/C30H23Cl2FN4O4S/c31-23-8-6-21(7-9-23)22-3-1-2-20(12-22)18-37(17-19-4-10-25(33)11-5-19)42(40,41)28-14-24(32)13-27(29(28)38)30(39)36-26-15-34-35-16-26/h1-16,38H,17-18H2,(H,34,35)(H,36,39)
InChIKeyMAZWXEMMDRBTDS-UHFFFAOYSA-N
XLogP6.87
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[[3-(4-chlorophenyl)phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(4-hydroxybutanoyl)benzenesulfonamide
CID 58531701
N-benzyl-3,5-dichloro-2-hydroxy-N-[(3-phenylphenyl)methyl]benzenesulfonamide
CID 146545797
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-4-methylbenzamide
CID 66616547
[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methylcarbamic acid
CID 66616761
N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531430
2-chloro-5-[2-[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]ethylsulfonyl]-4-fluorobenzoic acid
CID 58531694
5-chloro-3-[(4-fluorophenyl)methyl-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]sulfamoyl]-2-hydroxybenzoic acid
CID 58531333
5-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-3-(2-phenylacetyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]benzenesulfonamide
CID 58531523
3,5-dichloro-N-[[4-[[(3,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531345
N-[[3-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide;tert-butyl N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]carbamate
CID 158283966
3,5-dichloro-N-[[6-[[(3,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-2-pyridinyl]methyl]-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 44595107
N-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[[4-(4-fluorophenyl)phenyl]methyl]amino]methyl]phenyl]methyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 58531645

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide (CID 66616542) is 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide is O=C(Nc1cn[nH]c1)c1cc(Cl)cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O.
What is the InChIKey of 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide?
The InChIKey is MAZWXEMMDRBTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2FN4O4S/c31-23-8-6-21(7-9-23)22-3-1-2-20(12-22)18-37(17-19-4-10-25(33)11-5-19)42(40,41)28-14-24(32)13-27(29(28)38)30(39)36-26-15-34-35-16-26/h1-16,38H,17-18H2,(H,34,35)(H,36,39).
What are the key properties of 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide?
5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide has a molecular weight of 625.51 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[3-(4-chlorophenyl)phenyl]methyl-[(4-fluorophenyl)methyl]sulfamoyl]-2-hydroxy-N-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 66616542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).