3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide

C14H13ClN2O4S — CID 8512046

IUPAC3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4S/c1-10-13(15)8-12(9-14(10)17(18)19)22(20,21)16(2)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyUOHIJYNYLSJOLB-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.38
Rot. Bonds4

About 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide

3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide (PubChem CID 8512046) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
PubChem CID8512046
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4S/c1-10-13(15)8-12(9-14(10)17(18)19)22(20,21)16(2)11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyUOHIJYNYLSJOLB-UHFFFAOYSA-N
XLogP3.38
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.38
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

3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
CID 38893102
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 55556491
3-chloro-N,4-dimethyl-5-nitro-N-[1-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 46820889
3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 9190935
3-chloro-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 39984889
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide (CID 8512046) is 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide?
The InChIKey is UOHIJYNYLSJOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-10-13(15)8-12(9-14(10)17(18)19)22(20,21)16(2)11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide?
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide has a molecular weight of 340.79 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 8512046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).