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

C14H13ClN2O6S2 — CID 57378646

IUPACN-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O6S2/c1-9-3-5-11(8-13(9)17(18)19)25(22,23)16-12-7-10(15)4-6-14(12)24(2,20)21/h3-8,16H,1-2H3
InChIKeyYUQBAFHPCLROBJ-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.76
Rot. Bonds5

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

N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 57378646) has the molecular formula C14H13ClN2O6S2 and a molecular weight of 404.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID57378646
Molecular FormulaC14H13ClN2O6S2
Molecular Weight404.85 g/mol
Exact Mass403.99
IUPAC NameN-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O6S2/c1-9-3-5-11(8-13(9)17(18)19)25(22,23)16-12-7-10(15)4-6-14(12)24(2,20)21/h3-8,16H,1-2H3
InChIKeyYUQBAFHPCLROBJ-UHFFFAOYSA-N
XLogP2.76
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
N-[5-chloro-2-(methylthio)phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 57378643
US9663460, Example 35
CID 57378645
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-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide (CID 57378646) is N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is YUQBAFHPCLROBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O6S2/c1-9-3-5-11(8-13(9)17(18)19)25(22,23)16-12-7-10(15)4-6-14(12)24(2,20)21/h3-8,16H,1-2H3.
What are the key properties of N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 404.85 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylsulfonylphenyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 57378646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).