N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide

C14H13ClN2O4S2 — CID 57378643

IUPACN-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O4S2/c1-9-3-5-11(8-13(9)17(18)19)23(20,21)16-12-7-10(15)4-6-14(12)22-2/h3-8,16H,1-2H3
InChIKeyAUOFMBSVYHWCGC-UHFFFAOYSA-N
MW372.86 g/mol
LogP4.08
Rot. Bonds5

About N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide

N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 57378643) has the molecular formula C14H13ClN2O4S2 and a molecular weight of 372.86 g/mol. Its IUPAC name is N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID57378643
Molecular FormulaC14H13ClN2O4S2
Molecular Weight372.86 g/mol
Exact Mass372.00
IUPAC NameN-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O4S2/c1-9-3-5-11(8-13(9)17(18)19)23(20,21)16-12-7-10(15)4-6-14(12)22-2/h3-8,16H,1-2H3
InChIKeyAUOFMBSVYHWCGC-UHFFFAOYSA-N
XLogP4.08
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
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

4-chloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 3606565
US9663460, Example 47
CID 57378873
US9663460, Example 46
CID 57378874
US9663460, Example 51
CID 57378878
US9663460, Example 23
CID 89644761
N-(2-chloro-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 4372539
US9663460, Example 35
CID 57378645
US9663460, Example 36
CID 57378646
N-(4-chloro-2-methylphenyl)-3-nitrobenzenesulfonamide
CID 295392
N-[2-(4-chloro-2-nitrophenyl)sulfanylphenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2807193
3-[(4-Chlorophenyl)sulfonylamino]-4-methylbenzenesulfonamide
CID 2922037
N-(3-chloro-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 295393

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide (CID 57378643) is N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide is CSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is AUOFMBSVYHWCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S2/c1-9-3-5-11(8-13(9)17(18)19)23(20,21)16-12-7-10(15)4-6-14(12)22-2/h3-8,16H,1-2H3.
What are the key properties of N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 372.86 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylsulfanylphenyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 57378643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).