N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride

C17H28ClN3O3S2 — CID 120810326

IUPACN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C17H27N3O3S2.ClH/c1-17(12-18)9-10-20(13-17)16(21)15(8-11-24-2)19-25(22,23)14-6-4-3-5-7-14;/h3-7,15,19H,8-13,18H2,1-2H3;1H
InChIKeyXZUSRPQCMBIMEG-UHFFFAOYSA-N
MW422.02 g/mol
LogP1.71
Rot. Bonds8

About N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride

N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 120810326) has the molecular formula C17H28ClN3O3S2 and a molecular weight of 422.02 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
PubChem CID120810326
Molecular FormulaC17H28ClN3O3S2
Molecular Weight422.02 g/mol
Exact Mass421.13
IUPAC NameN-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C17H27N3O3S2.ClH/c1-17(12-18)9-10-20(13-17)16(21)15(8-11-24-2)19-25(22,23)14-6-4-3-5-7-14;/h3-7,15,19H,8-13,18H2,1-2H3;1H
InChIKeyXZUSRPQCMBIMEG-UHFFFAOYSA-N
XLogP1.71
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 120808674
N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119542866
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
N-[1-[3-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119395012
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 120807745
4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 100631570

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride (CID 120810326) is N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride?
The InChIKey is XZUSRPQCMBIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2.ClH/c1-17(12-18)9-10-20(13-17)16(21)15(8-11-24-2)19-25(22,23)14-6-4-3-5-7-14;/h3-7,15,19H,8-13,18H2,1-2H3;1H.
What are the key properties of N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride?
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride has a molecular weight of 422.02 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120810326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).