N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride

C22H31ClN4O2S — CID 69146073

IUPACN-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESC=CCN1CCN(c2cc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)cn2)CC1.Cl
InChIInChI=1S/C22H30N4O2S.ClH/c1-5-10-25-11-13-26(14-12-25)22-15-18(4)21(16-23-22)24-29(27,28)20-8-6-19(7-9-20)17(2)3;/h5-9,15-17,24H,1,10-14H2,2-4H3;1H
InChIKeyFTWCQAQHQZWTSN-UHFFFAOYSA-N
MW451.04 g/mol
LogP4.04
Rot. Bonds7

About N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride

N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 69146073) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID69146073
Molecular FormulaC22H31ClN4O2S
Molecular Weight451.04 g/mol
Exact Mass450.19
IUPAC NameN-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESC=CCN1CCN(c2cc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)cn2)CC1.Cl
InChIInChI=1S/C22H30N4O2S.ClH/c1-5-10-25-11-13-26(14-12-25)22-15-18(4)21(16-23-22)24-29(27,28)20-8-6-19(7-9-20)17(2)3;/h5-9,15-17,24H,1,10-14H2,2-4H3;1H
InChIKeyFTWCQAQHQZWTSN-UHFFFAOYSA-N
XLogP4.04
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.04
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(3S)-3-methyl-4-prop-2-enylpiperazin-1-yl]-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
CID 69146506
N-[6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 69144677
N-[2-methoxy-4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 141138678
4-propan-2-yl-N-[4-(1-prop-2-enylpyrrolidin-3-yl)phenyl]benzenesulfonamide;hydrochloride
CID 67071389
4-fluoro-N-[6-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide
CID 46054096
N-[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-4-propan-2-ylbenzenesulfonamide
CID 11503485
N-(2-chloro-5-methyl-3-pyridinyl)-4-propan-2-ylbenzenesulfonamide
CID 102976182
N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 113092411
N-(2,5-dimethylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 7573896
N-[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl]-4-propan-2-ylbenzenesulfonamide
CID 11532338
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996
N-[4-(diethylamino)-2-methylphenyl]-4-propan-2-ylbenzenesulfonamide
CID 3535359

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (CID 69146073) is N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is C=CCN1CCN(c2cc(C)c(NS(=O)(=O)c3ccc(C(C)C)cc3)cn2)CC1.Cl.
What is the InChIKey of N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is FTWCQAQHQZWTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S.ClH/c1-5-10-25-11-13-26(14-12-25)22-15-18(4)21(16-23-22)24-29(27,28)20-8-6-19(7-9-20)17(2)3;/h5-9,15-17,24H,1,10-14H2,2-4H3;1H.
What are the key properties of N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 451.04 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-6-(4-prop-2-enylpiperazin-1-yl)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 69146073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).