3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide

C9H11ClN2O4S — CID 8777803

IUPAC3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4S/c1-6-8(10)4-7(5-9(6)12(13)14)17(15,16)11(2)3/h4-5H,1-3H3
InChIKeyKLXIXMNZYGSCBS-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.81
Rot. Bonds3

About 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide

3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide (PubChem CID 8777803) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
PubChem CID8777803
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4S/c1-6-8(10)4-7(5-9(6)12(13)14)17(15,16)11(2)3/h4-5H,1-3H3
InChIKeyKLXIXMNZYGSCBS-UHFFFAOYSA-N
XLogP1.81
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.81
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-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
3-chloro-N,4-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]-5-nitrobenzenesulfonamide
CID 55556491
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
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-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 8800483
N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide
CID 8797023
3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 54042342
3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
CID 38893102

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide (CID 8777803) is 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide?
The InChIKey is KLXIXMNZYGSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-6-8(10)4-7(5-9(6)12(13)14)17(15,16)11(2)3/h4-5H,1-3H3.
What are the key properties of 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide?
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide has a molecular weight of 278.72 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8777803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).