4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide

C18H22ClN3O3S2 — CID 24643461

IUPAC4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H22ClN3O3S2/c19-16-1-3-17(4-2-16)27(24,25)20-7-5-18(23)22-10-8-21(9-11-22)13-15-6-12-26-14-15/h1-4,6,12,14,20H,5,7-11,13H2
InChIKeyJWZUEJILMIBUNU-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.41
Rot. Bonds7

About 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide

4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 24643461) has the molecular formula C18H22ClN3O3S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID24643461
Molecular FormulaC18H22ClN3O3S2
Molecular Weight427.98 g/mol
Exact Mass427.08
IUPAC Name4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C18H22ClN3O3S2/c19-16-1-3-17(4-2-16)27(24,25)20-7-5-18(23)22-10-8-21(9-11-22)13-15-6-12-26-14-15/h1-4,6,12,14,20H,5,7-11,13H2
InChIKeyJWZUEJILMIBUNU-UHFFFAOYSA-N
XLogP2.41
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24548002
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
4-chloro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 2242336
2-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9180673
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 134015012
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 26535145
4-chloro-N-methyl-3-[4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9181355
4-tert-butyl-N-[3-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24543629

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide (CID 24643461) is 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is JWZUEJILMIBUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S2/c19-16-1-3-17(4-2-16)27(24,25)20-7-5-18(23)22-10-8-21(9-11-22)13-15-6-12-26-14-15/h1-4,6,12,14,20H,5,7-11,13H2.
What are the key properties of 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 427.98 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 24643461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).