2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile

C13H18ClN3O2S2 — CID 103099962

IUPAC2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
SMILESCc1cc(S(=O)(=O)N2CCN(C(C)(C)C#N)CC2)sc1Cl
InChIInChI=1S/C13H18ClN3O2S2/c1-10-8-11(20-12(10)14)21(18,19)17-6-4-16(5-7-17)13(2,3)9-15/h8H,4-7H2,1-3H3
InChIKeyWFFONDAEOKMPCB-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.32
Rot. Bonds3

About 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile

2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile (PubChem CID 103099962) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
PubChem CID103099962
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC Name2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
SMILESCc1cc(S(=O)(=O)N2CCN(C(C)(C)C#N)CC2)sc1Cl
InChIInChI=1S/C13H18ClN3O2S2/c1-10-8-11(20-12(10)14)21(18,19)17-6-4-16(5-7-17)13(2,3)9-15/h8H,4-7H2,1-3H3
InChIKeyWFFONDAEOKMPCB-UHFFFAOYSA-N
XLogP2.32
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60676123
1-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropan-2-ol
CID 103100214
1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane
CID 103100697
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 120707091
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 103100405
(3S)-1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 103100505
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 60681226
(3S)-1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperazine
CID 103100544
(3aS,6aR)-5-(5-chloro-4-methylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120714104
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 103100198
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162654
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120713704

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile (CID 103099962) is 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile is Cc1cc(S(=O)(=O)N2CCN(C(C)(C)C#N)CC2)sc1Cl.
What is the InChIKey of 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is WFFONDAEOKMPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/c1-10-8-11(20-12(10)14)21(18,19)17-6-4-16(5-7-17)13(2,3)9-15/h8H,4-7H2,1-3H3.
What are the key properties of 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 347.89 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 103099962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).