N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide

C15H15ClN2O4S — CID 100538866

IUPACN-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1Cl
InChIInChI=1S/C15H15ClN2O4S/c1-10-4-6-12(8-14(10)16)17(3)23(21,22)15-9-13(18(19)20)7-5-11(15)2/h4-9H,1-3H3
InChIKeyMAOROALYUCBSBA-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.69
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide

N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 100538866) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID100538866
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC NameN-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1Cl
InChIInChI=1S/C15H15ClN2O4S/c1-10-4-6-12(8-14(10)16)17(3)23(21,22)15-9-13(18(19)20)7-5-11(15)2/h4-9H,1-3H3
InChIKeyMAOROALYUCBSBA-UHFFFAOYSA-N
XLogP3.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877
N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920039
ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100540686
N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 100538866) is N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide is Cc1ccc(N(C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is MAOROALYUCBSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-10-4-6-12(8-14(10)16)17(3)23(21,22)15-9-13(18(19)20)7-5-11(15)2/h4-9H,1-3H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 354.82 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 100538866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).