4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride

C22H29ClN2O2S — CID 67071389

IUPAC4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride
SMILESC=CCN1CCC(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1.Cl
InChIInChI=1S/C22H28N2O2S.ClH/c1-4-14-24-15-13-20(16-24)19-5-9-21(10-6-19)23-27(25,26)22-11-7-18(8-12-22)17(2)3;/h4-12,17,20,23H,1,13-16H2,2-3H3;1H
InChIKeyRYVOIWQXZZTNNQ-UHFFFAOYSA-N
MW421.01 g/mol
LogP5.01
Rot. Bonds7

About 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride

4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride (PubChem CID 67071389) has the molecular formula C22H29ClN2O2S and a molecular weight of 421.01 g/mol. Its IUPAC name is 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride
PubChem CID67071389
Molecular FormulaC22H29ClN2O2S
Molecular Weight421.01 g/mol
Exact Mass420.16
IUPAC Name4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride
SMILESC=CCN1CCC(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1.Cl
InChIInChI=1S/C22H28N2O2S.ClH/c1-4-14-24-15-13-20(16-24)19-5-9-21(10-6-19)23-27(25,26)22-11-7-18(8-12-22)17(2)3;/h4-12,17,20,23H,1,13-16H2,2-3H3;1H
InChIKeyRYVOIWQXZZTNNQ-UHFFFAOYSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.01
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 141138678
4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 16752628
4-ethenyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071463
4-(azetidin-1-yl)-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071474
N-[6-[(3S)-3-methyl-4-prop-2-enylpiperazin-1-yl]-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
CID 69146506
4-cyano-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071541
4-[(dimethylamino)methyl]-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071234
4-morpholin-4-yl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]benzenesulfonamide
CID 67071295
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
(3R)-3-phenyl-1-prop-2-enylpyrrolidine
CID 1414729
N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 69146073
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride (CID 67071389) is 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride is C=CCN1CCC(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1.Cl.
What is the InChIKey of 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is RYVOIWQXZZTNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S.ClH/c1-4-14-24-15-13-20(16-24)19-5-9-21(10-6-19)23-27(25,26)22-11-7-18(8-12-22)17(2)3;/h4-12,17,20,23H,1,13-16H2,2-3H3;1H.
What are the key properties of 4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride?
4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 421.01 g/mol, XLogP of 5.01, 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-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 67071389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).