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

C23H31ClN2O3S — CID 141138678

IUPACN-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESC=CCN1CCC(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c(OC)c2)C1.Cl
InChIInChI=1S/C23H30N2O3S.ClH/c1-5-13-25-14-12-20(16-25)19-8-11-22(23(15-19)28-4)24-29(26,27)21-9-6-18(7-10-21)17(2)3;/h5-11,15,17,20,24H,1,12-14,16H2,2-4H3;1H
InChIKeyRZZAOHBMOSTSCA-UHFFFAOYSA-N
MW451.03 g/mol
LogP5.02
Rot. Bonds8

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

N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 141138678) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID141138678
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC NameN-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESC=CCN1CCC(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c(OC)c2)C1.Cl
InChIInChI=1S/C23H30N2O3S.ClH/c1-5-13-25-14-12-20(16-25)19-8-11-22(23(15-19)28-4)24-29(26,27)21-9-6-18(7-10-21)17(2)3;/h5-11,15,17,20,24H,1,12-14,16H2,2-4H3;1H
InChIKeyRZZAOHBMOSTSCA-UHFFFAOYSA-N
XLogP5.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.03
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride
CID 67071389
N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 69146073
N-(2-methoxy-4-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774306
4-acetyl-N-(2-methoxy-4-propan-2-ylphenyl)benzenesulfonamide
CID 110777599
N-(4-chloro-2-methoxy-5-methylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 30156649
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-cyclohexyl-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7940687
N-(7-ethyl-2-methoxy-5-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)-4-propan-2-ylbenzenesulfonamide
CID 130246278
4-(3-methoxy-4-propan-2-ylphenyl)-1-(3-methylbutyl)piperidine
CID 176934813
N-[6-[(3S)-3-methyl-4-prop-2-enylpiperazin-1-yl]-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
CID 69146506
N-(2-bromo-4-propan-2-ylphenyl)-3,4-dimethoxybenzenesulfonamide
CID 3797956

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (CID 141138678) is N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is C=CCN1CCC(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c(OC)c2)C1.Cl.
What is the InChIKey of N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is RZZAOHBMOSTSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S.ClH/c1-5-13-25-14-12-20(16-25)19-8-11-22(23(15-19)28-4)24-29(26,27)21-9-6-18(7-10-21)17(2)3;/h5-11,15,17,20,24H,1,12-14,16H2,2-4H3;1H.
What are the key properties of N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 451.03 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 141138678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).