4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide

C18H22ClN3O3S2 — CID 24548002

IUPAC4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H22ClN3O3S2/c19-15-3-5-17(6-4-15)27(24,25)20-8-7-18(23)22-11-9-21(10-12-22)14-16-2-1-13-26-16/h1-6,13,20H,7-12,14H2
InChIKeyGMRZNNDIRAMWQA-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.41
Rot. Bonds7

About 4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide

4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 24548002) 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-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID24548002
Molecular FormulaC18H22ClN3O3S2
Molecular Weight427.98 g/mol
Exact Mass427.08
IUPAC Name4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C18H22ClN3O3S2/c19-15-3-5-17(6-4-15)27(24,25)20-8-7-18(23)22-11-9-21(10-12-22)14-16-2-1-13-26-16/h1-6,13,20H,7-12,14H2
InChIKeyGMRZNNDIRAMWQA-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-3-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24643461
4-chloro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 2242336
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
2-(2-chlorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709213
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60945653
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 134015012
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide (CID 24548002) is 4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is GMRZNNDIRAMWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S2/c19-15-3-5-17(6-4-15)27(24,25)20-8-7-18(23)22-11-9-21(10-12-22)14-16-2-1-13-26-16/h1-6,13,20H,7-12,14H2.
What are the key properties of 4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide?
4-chloro-N-[3-oxo-3-[4-(thiophen-2-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-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 24548002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).