2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

C20H29Cl2N3O3S2 — CID 55585011

IUPAC2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H29Cl2N3O3S2/c1-29-13-8-18(23-30(27,28)19-14-15(21)6-7-17(19)22)20(26)25-11-9-24(10-12-25)16-4-2-3-5-16/h6-7,14,16,18,23H,2-5,8-13H2,1H3
InChIKeyNJUQOYBHIYQSFC-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.48
Rot. Bonds8

About 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 55585011) has the molecular formula C20H29Cl2N3O3S2 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID55585011
Molecular FormulaC20H29Cl2N3O3S2
Molecular Weight494.51 g/mol
Exact Mass493.10
IUPAC Name2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C20H29Cl2N3O3S2/c1-29-13-8-18(23-30(27,28)19-14-15(21)6-7-17(19)22)20(26)25-11-9-24(10-12-25)16-4-2-3-5-16/h6-7,14,16,18,23H,2-5,8-13H2,1H3
InChIKeyNJUQOYBHIYQSFC-UHFFFAOYSA-N
XLogP3.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[(2,5-dichlorophenyl)sulfonylamino]-N-methyl-4-methylsulfanylbutanamide
CID 112803692
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 24647982
2,5-dichloro-N-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30142830
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
2-[(2,5-dichlorophenyl)sulfonylamino]-N-heptan-2-yl-4-methylsulfanylbutanamide
CID 43019434
2,5-dichloro-N-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 126392685
2,5-dichloro-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 58509409
2,5-dichloro-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30142856
2-[(2,5-dichlorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 43017438
2,5-dichloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 126396890
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (CID 55585011) is 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is NJUQOYBHIYQSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N3O3S2/c1-29-13-8-18(23-30(27,28)19-14-15(21)6-7-17(19)22)20(26)25-11-9-24(10-12-25)16-4-2-3-5-16/h6-7,14,16,18,23H,2-5,8-13H2,1H3.
What are the key properties of 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 494.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55585011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).