N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide

C10H11ClN2O4S — CID 113479837

IUPACN-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
SMILESC=CC(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClN2O4S/c1-3-7(2)12-18(16,17)8-4-5-9(11)10(6-8)13(14)15/h3-7,12H,1H2,2H3
InChIKeyMPOGYQFFBCCERF-UHFFFAOYSA-N
MW290.73 g/mol
LogP2.10
Rot. Bonds5

About N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide

N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide (PubChem CID 113479837) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
PubChem CID113479837
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC NameN-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
SMILESC=CC(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClN2O4S/c1-3-7(2)12-18(16,17)8-4-5-9(11)10(6-8)13(14)15/h3-7,12H,1H2,2H3
InChIKeyMPOGYQFFBCCERF-UHFFFAOYSA-N
XLogP2.10
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
CID 65192675
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
CID 108782233
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
(3S)-3-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-(2-chlorophenyl)propanoic acid
CID 41259141

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide?
The IUPAC name of N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide (CID 113479837) is N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide is C=CC(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide?
The InChIKey is MPOGYQFFBCCERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c1-3-7(2)12-18(16,17)8-4-5-9(11)10(6-8)13(14)15/h3-7,12H,1H2,2H3.
What are the key properties of N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide?
N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide has a molecular weight of 290.73 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 113479837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).