4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide

C16H22N2O2S — CID 71079087

IUPAC4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCCn2cccc2)cc1
InChIInChI=1S/C16H22N2O2S/c1-14(2)15-6-8-16(9-7-15)21(19,20)17-10-5-13-18-11-3-4-12-18/h3-4,6-9,11-12,14,17H,5,10,13H2,1-2H3
InChIKeyDCWVCFLQMFVXKE-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.98
Rot. Bonds7

About 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide

4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide (PubChem CID 71079087) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
PubChem CID71079087
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCCCn2cccc2)cc1
InChIInChI=1S/C16H22N2O2S/c1-14(2)15-6-8-16(9-7-15)21(19,20)17-10-5-13-18-11-3-4-12-18/h3-4,6-9,11-12,14,17H,5,10,13H2,1-2H3
InChIKeyDCWVCFLQMFVXKE-UHFFFAOYSA-N
XLogP2.98
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.98
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

4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685
4-methoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721099
4-(3-pyrrol-1-ylpropylsulfamoyl)benzoic acid
CID 110721138
N-(3-hydroxybutyl)-4-propan-2-ylbenzenesulfonamide
CID 64913123
4-propan-2-yloxy-N-(2-pyrrol-1-ylethyl)benzenesulfonamide
CID 110716379
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 59135295
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-4-propan-2-ylbenzenesulfonamide
CID 22207416
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[2-(ethylamino)ethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119973798
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-propan-2-ylbenzenesulfonamide
CID 42389029
4-propan-2-yl-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
CID 110400290
2-chloro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721154

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide (CID 71079087) is 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCCCn2cccc2)cc1.
What is the InChIKey of 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The InChIKey is DCWVCFLQMFVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-14(2)15-6-8-16(9-7-15)21(19,20)17-10-5-13-18-11-3-4-12-18/h3-4,6-9,11-12,14,17H,5,10,13H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide has a molecular weight of 306.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 71079087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).