N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide

C10H10BrClN2O4S — CID 113465024

IUPACN-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
SMILESC=C(Br)CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrClN2O4S/c1-6(11)5-13-19(17,18)8-3-9(12)7(2)10(4-8)14(15)16/h3-4,13H,1,5H2,2H3
InChIKeyGTCZQDUJCPWVGW-UHFFFAOYSA-N
MW369.62 g/mol
LogP2.74
Rot. Bonds5

About N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide

N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 113465024) has the molecular formula C10H10BrClN2O4S and a molecular weight of 369.62 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
PubChem CID113465024
Molecular FormulaC10H10BrClN2O4S
Molecular Weight369.62 g/mol
Exact Mass367.92
IUPAC NameN-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
SMILESC=C(Br)CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10BrClN2O4S/c1-6(11)5-13-19(17,18)8-3-9(12)7(2)10(4-8)14(15)16/h3-4,13H,1,5H2,2H3
InChIKeyGTCZQDUJCPWVGW-UHFFFAOYSA-N
XLogP2.74
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.62
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012
N-(3-amino-2,2-difluoropropyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 114384018
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide (CID 113465024) is N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide is C=C(Br)CNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is GTCZQDUJCPWVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O4S/c1-6(11)5-13-19(17,18)8-3-9(12)7(2)10(4-8)14(15)16/h3-4,13H,1,5H2,2H3.
What are the key properties of N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide?
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 369.62 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 113465024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).