4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide

C12H15ClN2O4S — CID 115741692

IUPAC4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H15ClN2O4S/c1-3-4-5-6-14-20(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h3-4,7-8,14H,5-6H2,1-2H3/b4-3+
InChIKeyYCSZAKRWHVCPMD-ONEGZZNKSA-N
MW318.78 g/mol
LogP2.80
Rot. Bonds6

About 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide

4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide (PubChem CID 115741692) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
PubChem CID115741692
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H15ClN2O4S/c1-3-4-5-6-14-20(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h3-4,7-8,14H,5-6H2,1-2H3/b4-3+
InChIKeyYCSZAKRWHVCPMD-ONEGZZNKSA-N
XLogP2.80
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115967651
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 103816251
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042814
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide (CID 115741692) is 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide is C/C=C/CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The InChIKey is YCSZAKRWHVCPMD-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-3-4-5-6-14-20(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h3-4,7-8,14H,5-6H2,1-2H3/b4-3+.
What are the key properties of 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide has a molecular weight of 318.78 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide is sourced from PubChem (CID 115741692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).