N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide

C16H15ClN2O4S — CID 100522140

IUPACN-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O4S/c1-3-9-18(16-8-7-13(17)10-12(16)2)24(22,23)15-6-4-5-14(11-15)19(20)21/h3-8,10-11H,1,9H2,2H3
InChIKeyOUFIOQLYLJTUOI-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.94
Rot. Bonds6

About N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide

N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 100522140) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID100522140
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC NameN-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O4S/c1-3-9-18(16-8-7-13(17)10-12(16)2)24(22,23)15-6-4-5-14(11-15)19(20)21/h3-8,10-11H,1,9H2,2H3
InChIKeyOUFIOQLYLJTUOI-UHFFFAOYSA-N
XLogP3.94
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-(3-methoxyphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100521024
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891800
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517814
2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
CID 11379268
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126147020
N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528931

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide (CID 100522140) is N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is OUFIOQLYLJTUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-3-9-18(16-8-7-13(17)10-12(16)2)24(22,23)15-6-4-5-14(11-15)19(20)21/h3-8,10-11H,1,9H2,2H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide?
N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 366.83 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100522140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).