2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide

C13H15ClN2O2S — CID 110721154

IUPAC2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1cccc1)c1ccccc1Cl
InChIInChI=1S/C13H15ClN2O2S/c14-12-6-1-2-7-13(12)19(17,18)15-8-5-11-16-9-3-4-10-16/h1-4,6-7,9-10,15H,5,8,11H2
InChIKeyWQHAHQKNFJDFBE-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.51
Rot. Bonds6

About 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide

2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide (PubChem CID 110721154) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
PubChem CID110721154
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1cccc1)c1ccccc1Cl
InChIInChI=1S/C13H15ClN2O2S/c14-12-6-1-2-7-13(12)19(17,18)15-8-5-11-16-9-3-4-10-16/h1-4,6-7,9-10,15H,5,8,11H2
InChIKeyWQHAHQKNFJDFBE-UHFFFAOYSA-N
XLogP2.51
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 3794536
2-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721152
N-(3-bromopropyl)-2-chlorobenzenesulfonamide
CID 43133713
2-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 114008764
5-chloro-N-(3-pyrrol-1-ylpropyl)thiophene-2-sulfonamide
CID 110721121
N-(3-aminooxypropyl)-2-chlorobenzenesulfonamide
CID 39364398
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 90938157
2-chloro-N-[2-(triazol-2-yl)ethyl]benzenesulfonamide
CID 121177472
2-chloro-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]benzenesulfonamide
CID 110719354
2-chloro-N-[4-(4-chlorophenoxy)butyl]benzenesulfonamide
CID 17475981
4-[(2-chlorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76948260
4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide (CID 110721154) is 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCn1cccc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The InChIKey is WQHAHQKNFJDFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c14-12-6-1-2-7-13(12)19(17,18)15-8-5-11-16-9-3-4-10-16/h1-4,6-7,9-10,15H,5,8,11H2.
What are the key properties of 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide has a molecular weight of 298.80 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 110721154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).