N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide

C22H20ClN3O4S — CID 24538035

IUPACN-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C22H20ClN3O4S/c1-14-3-4-15(2)20(13-14)31(29,30)26-19-11-7-17(8-12-19)22(28)25-24-21(27)16-5-9-18(23)10-6-16/h3-13,26H,1-2H3,(H,24,27)(H,25,28)
InChIKeyKVTRVAAMKUESES-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.83
Rot. Bonds5

About N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide

N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 24538035) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
PubChem CID24538035
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC NameN-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C22H20ClN3O4S/c1-14-3-4-15(2)20(13-14)31(29,30)26-19-11-7-17(8-12-19)22(28)25-24-21(27)16-5-9-18(23)10-6-16/h3-13,26H,1-2H3,(H,24,27)(H,25,28)
InChIKeyKVTRVAAMKUESES-UHFFFAOYSA-N
XLogP3.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22202628
N-(2-chlorophenyl)-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 9411375
N-cyclopropyl-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 4209618
4-[[3-[(4-chlorophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1144112
3-[(4-chlorophenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 3340869
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
N-(3-benzamidophenyl)-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 55868933
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
N-(3-chloro-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 793232
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 7908023
N-(4-bromo-2-fluorophenyl)-4-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 2213935
4-[(2,5-dimethylphenyl)sulfonylamino]-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386321

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide (CID 24538035) is N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NNC(=O)c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is KVTRVAAMKUESES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-14-3-4-15(2)20(13-14)31(29,30)26-19-11-7-17(8-12-19)22(28)25-24-21(27)16-5-9-18(23)10-6-16/h3-13,26H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide?
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 457.94 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 24538035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).