3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide

C13H13ClN2O4S2 — CID 9190935

IUPAC3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)Cc2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O4S2/c1-9-12(14)5-11(6-13(9)16(17)18)22(19,20)15(2)7-10-3-4-21-8-10/h3-6,8H,7H2,1-2H3
InChIKeyINDQAZSBNNILMD-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.44
Rot. Bonds5

About 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide

3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide (PubChem CID 9190935) has the molecular formula C13H13ClN2O4S2 and a molecular weight of 360.84 g/mol. Its IUPAC name is 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
PubChem CID9190935
Molecular FormulaC13H13ClN2O4S2
Molecular Weight360.84 g/mol
Exact Mass360.00
IUPAC Name3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)Cc2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O4S2/c1-9-12(14)5-11(6-13(9)16(17)18)22(19,20)15(2)7-10-3-4-21-8-10/h3-6,8H,7H2,1-2H3
InChIKeyINDQAZSBNNILMD-UHFFFAOYSA-N
XLogP3.44
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.44
H-Bond Donors ≤ 50
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

3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
4-amino-3-chloro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115329710
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
4-hydroxy-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43528520
3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
2-chloro-N-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-sulfonamide
CID 43528240
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8800440
N-methyl-4-(methylamino)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 43528516
3-amino-4-fluoro-N,5-dimethyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 115421234
3-(aminomethyl)-4-chloro-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81452712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide (CID 9190935) is 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)N(C)Cc2ccsc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide?
The InChIKey is INDQAZSBNNILMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S2/c1-9-12(14)5-11(6-13(9)16(17)18)22(19,20)15(2)7-10-3-4-21-8-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide?
3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide has a molecular weight of 360.84 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 9190935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).