N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide

C21H18ClN3O5S — CID 19062807

IUPACN-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2C)cc1
InChIInChI=1S/C21H18ClN3O5S/c1-13-3-7-17(8-4-13)31(29,30)24-19-10-5-15(11-14(19)2)21(26)23-20-12-16(25(27)28)6-9-18(20)22/h3-12,24H,1-2H3,(H,23,26)
InChIKeyIOLOZPOFXTYVQE-UHFFFAOYSA-N
MW459.91 g/mol
LogP4.92
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide

N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 19062807) has the molecular formula C21H18ClN3O5S and a molecular weight of 459.91 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID19062807
Molecular FormulaC21H18ClN3O5S
Molecular Weight459.91 g/mol
Exact Mass459.07
IUPAC NameN-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2C)cc1
InChIInChI=1S/C21H18ClN3O5S/c1-13-3-7-17(8-4-13)31(29,30)24-19-10-5-15(11-14(19)2)21(26)23-20-12-16(25(27)28)6-9-18(20)22/h3-12,24H,1-2H3,(H,23,26)
InChIKeyIOLOZPOFXTYVQE-UHFFFAOYSA-N
XLogP4.92
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-nitrophenyl)-3,4-dimethylbenzamide
CID 867680
N-(2,6-dichlorophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062806
3-chloro-N-(2-chloro-5-nitrophenyl)-4-(methanesulfonamido)benzamide
CID 92647267
N,3-dimethyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 41465640
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
3-chloro-4-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 2913893
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
N-(2-methoxy-5-nitrophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1251026
3-amino-4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 43708411
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
4-(benzenesulfonamido)-3-chloro-N-(2,4-dimethylphenyl)benzamide
CID 46770830
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 19062807) is N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2C)cc1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is IOLOZPOFXTYVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5S/c1-13-3-7-17(8-4-13)31(29,30)24-19-10-5-15(11-14(19)2)21(26)23-20-12-16(25(27)28)6-9-18(20)22/h3-12,24H,1-2H3,(H,23,26).
What are the key properties of N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 459.91 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 19062807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).