[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone

C18H21ClN2O3S2 — CID 9496044

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc1C
InChIInChI=1S/C18H21ClN2O3S2/c1-3-14-12-17(25-13(14)2)18(22)20-8-10-21(11-9-20)26(23,24)16-6-4-15(19)5-7-16/h4-7,12H,3,8-11H2,1-2H3
InChIKeyPLIWYASCZCYSON-UHFFFAOYSA-N
MW412.96 g/mol
LogP3.42
Rot. Bonds4

About [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone (PubChem CID 9496044) has the molecular formula C18H21ClN2O3S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
PubChem CID9496044
Molecular FormulaC18H21ClN2O3S2
Molecular Weight412.96 g/mol
Exact Mass412.07
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc1C
InChIInChI=1S/C18H21ClN2O3S2/c1-3-14-12-17(25-13(14)2)18(22)20-8-10-21(11-9-20)26(23,24)16-6-4-15(19)5-7-16/h4-7,12H,3,8-11H2,1-2H3
InChIKeyPLIWYASCZCYSON-UHFFFAOYSA-N
XLogP3.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(Phenylsulfonyl)piperazin-1-yl](4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2225531
4-({benzyl[(4-chlorophenyl)sulfonyl]amino}methyl)-N-(2-thienylmethyl)benzamide
CID 46891078
Phenyl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2524719
N-[[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]methyl]benzamide
CID 2823611
3-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 662244
(5-Chlorothiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1246200
N,N-dimethyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 2161272
{4-[(4-Methylphenyl)sulfonyl]piperazin-1-yl}(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2648555
Mth antagonist 65-A11
CID 2811064
4-chloro-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(2-thienylmethyl)benzamide
CID 2944957
2-Methylphenyl 4-(2-thienylsulfonyl)piperazinyl ketone
CID 4827279
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 4850276

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone (CID 9496044) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone is CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc1C.
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The InChIKey is PLIWYASCZCYSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-3-14-12-17(25-13(14)2)18(22)20-8-10-21(11-9-20)26(23,24)16-6-4-15(19)5-7-16/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone has a molecular weight of 412.96 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 9496044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).