4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide

C21H26ClN3O3S2 — CID 41100869

IUPAC4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26ClN3O3S2/c1-29-16-11-20(23-30(27,28)19-9-7-17(22)8-10-19)21(26)25-14-12-24(13-15-25)18-5-3-2-4-6-18/h2-10,20,23H,11-16H2,1H3/t20-/m0/s1
InChIKeyQULDXYFBBNVZCD-FQEVSTJZSA-N
MW468.04 g/mol
LogP3.09
Rot. Bonds8

About 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide

4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide (PubChem CID 41100869) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
PubChem CID41100869
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC Name4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26ClN3O3S2/c1-29-16-11-20(23-30(27,28)19-9-7-17(22)8-10-19)21(26)25-14-12-24(13-15-25)18-5-3-2-4-6-18/h2-10,20,23H,11-16H2,1H3/t20-/m0/s1
InChIKeyQULDXYFBBNVZCD-FQEVSTJZSA-N
XLogP3.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
4-methyl-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55462596
N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55720622
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
4-chloro-N-[(2R)-1-[(4S)-4-methoxy-4-methylazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 100631570
N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55720920
4-tert-butyl-N-[(2S)-3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 6723804
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide (CID 41100869) is 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide is CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide?
The InChIKey is QULDXYFBBNVZCD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26ClN3O3S2/c1-29-16-11-20(23-30(27,28)19-9-7-17(22)8-10-19)21(26)25-14-12-24(13-15-25)18-5-3-2-4-6-18/h2-10,20,23H,11-16H2,1H3/t20-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide?
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide has a molecular weight of 468.04 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 41100869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).