4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

C20H26ClN3O3S2 — CID 31328097

IUPAC4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C20H26ClN3O3S2/c1-3-24(4-2)29(26,27)17-7-8-19(21)18(14-17)20(25)23-11-9-22(10-12-23)15-16-6-5-13-28-16/h5-8,13-14H,3-4,9-12,15H2,1-2H3
InChIKeyMCNZAWCMPKTVLF-UHFFFAOYSA-N
MW456.03 g/mol
LogP3.39
Rot. Bonds7

About 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide

4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 31328097) has the molecular formula C20H26ClN3O3S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID31328097
Molecular FormulaC20H26ClN3O3S2
Molecular Weight456.03 g/mol
Exact Mass455.11
IUPAC Name4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C20H26ClN3O3S2/c1-3-24(4-2)29(26,27)17-7-8-19(21)18(14-17)20(25)23-11-9-22(10-12-23)15-16-6-5-13-28-16/h5-8,13-14H,3-4,9-12,15H2,1-2H3
InChIKeyMCNZAWCMPKTVLF-UHFFFAOYSA-N
XLogP3.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
N,N-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30507275
3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide
CID 26535171
N-cyclopropyl-4-methyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30536533
3-(4-benzoylpiperidine-1-carbonyl)-4-chloro-N,N-diethylbenzenesulfonamide
CID 26080208
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
N-butan-2-yl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55376317
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
2-(2-chlorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709213
4-chloro-N,N-diethyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 60525436
4-chloro-N,N-diethyl-3-(phenothiazine-10-carbonyl)benzenesulfonamide
CID 1036851
(2-chloro-5-methylsulfonylphenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 78788996

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide (CID 31328097) is 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3cccs3)CC2)c1.
What is the InChIKey of 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is MCNZAWCMPKTVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S2/c1-3-24(4-2)29(26,27)17-7-8-19(21)18(14-17)20(25)23-11-9-22(10-12-23)15-16-6-5-13-28-16/h5-8,13-14H,3-4,9-12,15H2,1-2H3.
What are the key properties of 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide?
4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 456.03 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-diethyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 31328097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).