N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide

C20H19ClN2O4S3 — CID 126416212

IUPACN-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1
InChIInChI=1S/C20H19ClN2O4S3/c1-14-3-4-16(13-20(14)21)23-30(26,27)18-9-5-15(6-10-18)22-29(24,25)19-11-7-17(28-2)8-12-19/h3-13,22-23H,1-2H3
InChIKeyMNTOOQQNJXKXHO-UHFFFAOYSA-N
MW483.04 g/mol
LogP4.97
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide

N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide (PubChem CID 126416212) has the molecular formula C20H19ClN2O4S3 and a molecular weight of 483.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
PubChem CID126416212
Molecular FormulaC20H19ClN2O4S3
Molecular Weight483.04 g/mol
Exact Mass482.02
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1
InChIInChI=1S/C20H19ClN2O4S3/c1-14-3-4-16(13-20(14)21)23-30(26,27)18-9-5-15(6-10-18)22-29(24,25)19-11-7-17(28-2)8-12-19/h3-13,22-23H,1-2H3
InChIKeyMNTOOQQNJXKXHO-UHFFFAOYSA-N
XLogP4.97
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 43332040
4-chloro-N-(3-chloro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 16644802
N-(2,5-dimethylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
CID 2978852
N-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide
CID 2967801
4-[(4-methylsulfanylphenyl)sulfonylamino]-N-phenylbenzenesulfonamide
CID 1249295
4-hydrazinyl-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 43454843
4-[(3-chloro-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 30057456
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-4-iodobenzamide
CID 3955566
N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-nitrobenzenesulfonamide
CID 2176221
4-(benzenesulfonamido)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]benzamide
CID 126416723
6-amino-N-(3-chloro-4-methylphenyl)pyridine-3-sulfonamide
CID 62164219
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22202667

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide (CID 126416212) is N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide is CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is MNTOOQQNJXKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S3/c1-14-3-4-16(13-20(14)21)23-30(26,27)18-9-5-15(6-10-18)22-29(24,25)19-11-7-17(28-2)8-12-19/h3-13,22-23H,1-2H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide?
N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 483.04 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(4-methylsulfanylphenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 126416212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).