N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide

C14H13ClN2O4S — CID 8777725

IUPACN-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4S/c1-10-13(15)7-12(8-14(10)17(18)19)22(20,21)16-9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
InChIKeyJQWYEPDQAYBFTG-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.04
Rot. Bonds5

About N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide

N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 8777725) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
PubChem CID8777725
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC NameN-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4S/c1-10-13(15)7-12(8-14(10)17(18)19)22(20,21)16-9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
InChIKeyJQWYEPDQAYBFTG-UHFFFAOYSA-N
XLogP3.04
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-4-methyl-N-[(3-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 39984889
3-chloro-N-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 55913620
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 114384018

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide (CID 8777725) is N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is JQWYEPDQAYBFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-10-13(15)7-12(8-14(10)17(18)19)22(20,21)16-9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3.
What are the key properties of N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 340.79 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8777725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).