4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide

C12H15ClN2O4S2 — CID 103816251

IUPAC4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
SMILESC=CCSCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H15ClN2O4S2/c1-3-5-20-6-4-14-21(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h3,7-8,14H,1,4-6H2,2H3
InChIKeyPVFLLFRQDMCNFE-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.75
Rot. Bonds8

About 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide

4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide (PubChem CID 103816251) has the molecular formula C12H15ClN2O4S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
PubChem CID103816251
Molecular FormulaC12H15ClN2O4S2
Molecular Weight350.85 g/mol
Exact Mass350.02
IUPAC Name4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
SMILESC=CCSCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H15ClN2O4S2/c1-3-5-20-6-4-14-21(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h3,7-8,14H,1,4-6H2,2H3
InChIKeyPVFLLFRQDMCNFE-UHFFFAOYSA-N
XLogP2.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 114188227
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
4-amino-3-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106430175
2-amino-4,5-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425500
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
5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
CID 106429966
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide (CID 103816251) is 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide is C=CCSCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
The InChIKey is PVFLLFRQDMCNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4S2/c1-3-5-20-6-4-14-21(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h3,7-8,14H,1,4-6H2,2H3.
What are the key properties of 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide?
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide has a molecular weight of 350.85 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 103816251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).