N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide

C11H13ClN2O4S — CID 114265138

IUPACN-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
SMILESC=CCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O4S/c1-3-4-7-13(2)19(17,18)11-8-9(14(15)16)5-6-10(11)12/h3,5-6,8H,1,4,7H2,2H3
InChIKeyCUVWOUHJGBGUSA-UHFFFAOYSA-N
MW304.75 g/mol
LogP2.44
Rot. Bonds6

About N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide

N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 114265138) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.75 g/mol. Its IUPAC name is N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
PubChem CID114265138
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.75 g/mol
Exact Mass304.03
IUPAC NameN-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
SMILESC=CCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O4S/c1-3-4-7-13(2)19(17,18)11-8-9(14(15)16)5-6-10(11)12/h3,5-6,8H,1,4,7H2,2H3
InChIKeyCUVWOUHJGBGUSA-UHFFFAOYSA-N
XLogP2.44
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 52.44
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

2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61045808
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide
CID 63866427
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
CID 175573139
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide
CID 59260852
2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
CID 115640319
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43325252
N-(3-amino-2,2-dimethylpropyl)-2-chloro-N-methyl-4-nitrobenzenesulfonamide
CID 79645775
4-[methyl-(2-methyl-4-nitrophenyl)sulfonylamino]butanoic acid
CID 43351477
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide (CID 114265138) is N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide is C=CCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is CUVWOUHJGBGUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-3-4-7-13(2)19(17,18)11-8-9(14(15)16)5-6-10(11)12/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide?
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 304.75 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).