4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide

C12H13ClN2O2S — CID 79107006

IUPAC4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide
SMILESO=S(=O)(Nn1cccc1)c1ccc(CCCl)cc1
InChIInChI=1S/C12H13ClN2O2S/c13-8-7-11-3-5-12(6-4-11)18(16,17)14-15-9-1-2-10-15/h1-6,9-10,14H,7-8H2
InChIKeyVTJGVKQEEFBFAB-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.20
Rot. Bonds5

About 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide

4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide (PubChem CID 79107006) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide
PubChem CID79107006
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide
SMILESO=S(=O)(Nn1cccc1)c1ccc(CCCl)cc1
InChIInChI=1S/C12H13ClN2O2S/c13-8-7-11-3-5-12(6-4-11)18(16,17)14-15-9-1-2-10-15/h1-6,9-10,14H,7-8H2
InChIKeyVTJGVKQEEFBFAB-UHFFFAOYSA-N
XLogP2.20
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-pyrrol-1-ylbenzenesulfonamide
CID 118078306
4-(2-chloroethyl)-N-(furan-3-ylmethyl)benzenesulfonamide
CID 115588808
4-(2-chloroethyl)-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 28719373
4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747
2-[[4-(2-chloroethyl)phenyl]sulfonylamino]acetamide
CID 43662654
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
4-(2-chloroethyl)-N-(2-ethoxyphenyl)benzenesulfonamide
CID 56690501
4-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43662811
4-(2-chloroethyl)-N-(3-chloro-2-pyridinyl)benzenesulfonamide
CID 103943864
4-(2-chloroethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 28719352
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
2-[[4-(2-chloroethyl)phenyl]sulfonylamino]-N-methylacetamide
CID 43662571

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide (CID 79107006) is 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide is O=S(=O)(Nn1cccc1)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide?
The InChIKey is VTJGVKQEEFBFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-8-7-11-3-5-12(6-4-11)18(16,17)14-15-9-1-2-10-15/h1-6,9-10,14H,7-8H2.
What are the key properties of 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide?
4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide has a molecular weight of 284.77 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-pyrrol-1-ylbenzenesulfonamide is sourced from PubChem (CID 79107006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).