N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide

C9H9ClN2O4S — CID 102510477

IUPACN-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9ClN2O4S/c1-2-7-11(10)17(15,16)9-5-3-8(4-6-9)12(13)14/h2-6H,1,7H2
InChIKeyOJQDXVBPTMFNSL-UHFFFAOYSA-N
MW276.70 g/mol
LogP1.93
Rot. Bonds5

About N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide

N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 102510477) has the molecular formula C9H9ClN2O4S and a molecular weight of 276.70 g/mol. Its IUPAC name is N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID102510477
Molecular FormulaC9H9ClN2O4S
Molecular Weight276.70 g/mol
Exact Mass276.00
IUPAC NameN-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9ClN2O4S/c1-2-7-11(10)17(15,16)9-5-3-8(4-6-9)12(13)14/h2-6H,1,7H2
InChIKeyOJQDXVBPTMFNSL-UHFFFAOYSA-N
XLogP1.93
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-(3,4-dichlorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528993
N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 166438438
N-(4-ethoxyphenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100525941
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
N-(4-bromo-2-fluorophenyl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 100528931
N-methyl-4-nitro-N-prop-2-enylaniline
CID 19702684
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
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
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375

Frequently Asked Questions

What is the IUPAC name of N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide (CID 102510477) is N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is OJQDXVBPTMFNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4S/c1-2-7-11(10)17(15,16)9-5-3-8(4-6-9)12(13)14/h2-6H,1,7H2.
What are the key properties of N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide?
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 276.70 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 102510477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).