N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide

C15H12Cl2N2O4S — CID 100528993

IUPACN-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12Cl2N2O4S/c1-2-9-18(12-5-8-14(16)15(17)10-12)24(22,23)13-6-3-11(4-7-13)19(20)21/h2-8,10H,1,9H2
InChIKeyFQILJBHAEFTVJK-UHFFFAOYSA-N
MW387.24 g/mol
LogP4.28
Rot. Bonds6

About N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide

N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 100528993) has the molecular formula C15H12Cl2N2O4S and a molecular weight of 387.24 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID100528993
Molecular FormulaC15H12Cl2N2O4S
Molecular Weight387.24 g/mol
Exact Mass385.99
IUPAC NameN-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12Cl2N2O4S/c1-2-9-18(12-5-8-14(16)15(17)10-12)24(22,23)13-6-3-11(4-7-13)19(20)21/h2-8,10H,1,9H2
InChIKeyFQILJBHAEFTVJK-UHFFFAOYSA-N
XLogP4.28
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 54.28
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

methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
ethyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529657
ethyl 2-chloro-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529693
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517959
N-(3-chloro-4-methylphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100533124
N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528931
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
CID 2375923

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide (CID 100528993) is N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is FQILJBHAEFTVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4S/c1-2-9-18(12-5-8-14(16)15(17)10-12)24(22,23)13-6-3-11(4-7-13)19(20)21/h2-8,10H,1,9H2.
What are the key properties of N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide?
N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 387.24 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100528993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).