N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide

C59H47Cl3FN5O10S3 — CID 158129302

IUPACN-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCN(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1.COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1.O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19ClN2O3S.C19H13ClFNO3S.C19H15ClN2O4S/c1-24(2)17-9-11-18(12-10-17)28(26,27)23-20-13-8-16(22)14-19(20)21(25)15-6-4-3-5-7-15;20-14-6-11-18(17(12-14)19(23)13-4-2-1-3-5-13)22-26(24,25)16-9-7-15(21)8-10-16;1-26-15-5-7-16(8-6-15)27(24,25)22-18-9-4-14(20)11-17(18)19(23)13-3-2-10-21-12-13/h3-14,23H,1-2H3;1-12,22H;2-12,22H,1H3
InChIKeyFSONZRNFXDOXAP-UHFFFAOYSA-N
MW1207.61 g/mol
LogP12.72
Rot. Bonds17

About N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide

N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide (PubChem CID 158129302) has the molecular formula C59H47Cl3FN5O10S3 and a molecular weight of 1207.61 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide
PubChem CID158129302
Molecular FormulaC59H47Cl3FN5O10S3
Molecular Weight1207.61 g/mol
Exact Mass1205.15
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCN(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1.COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1.O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19ClN2O3S.C19H13ClFNO3S.C19H15ClN2O4S/c1-24(2)17-9-11-18(12-10-17)28(26,27)23-20-13-8-16(22)14-19(20)21(25)15-6-4-3-5-7-15;20-14-6-11-18(17(12-14)19(23)13-4-2-1-3-5-13)22-26(24,25)16-9-7-15(21)8-10-16;1-26-15-5-7-16(8-6-15)27(24,25)22-18-9-4-14(20)11-17(18)19(23)13-3-2-10-21-12-13/h3-14,23H,1-2H3;1-12,22H;2-12,22H,1H3
InChIKeyFSONZRNFXDOXAP-UHFFFAOYSA-N
XLogP12.72
TPSA215.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.61
LogP ≤ 512.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide (CID 158129302) is N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide is CN(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1.COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1.O=C(c1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is FSONZRNFXDOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S.C19H13ClFNO3S.C19H15ClN2O4S/c1-24(2)17-9-11-18(12-10-17)28(26,27)23-20-13-8-16(22)14-19(20)21(25)15-6-4-3-5-7-15;20-14-6-11-18(17(12-14)19(23)13-4-2-1-3-5-13)22-26(24,25)16-9-7-15(21)8-10-16;1-26-15-5-7-16(8-6-15)27(24,25)22-18-9-4-14(20)11-17(18)19(23)13-3-2-10-21-12-13/h3-14,23H,1-2H3;1-12,22H;2-12,22H,1H3.
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide?
N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 1207.61 g/mol, XLogP of 12.72, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 158129302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).