4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile

C12H14ClN3O2S — CID 82755462

IUPAC4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1CNCCN1S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H14ClN3O2S/c1-9-8-15-4-5-16(9)19(17,18)12-6-10(7-14)2-3-11(12)13/h2-3,6,9,15H,4-5,8H2,1H3/t9-/m0/s1
InChIKeySRTSHRKKPBAZDU-VIFPVBQESA-N
MW299.78 g/mol
LogP1.19
Rot. Bonds2

About 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile

4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 82755462) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID82755462
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
SMILESC[C@H]1CNCCN1S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H14ClN3O2S/c1-9-8-15-4-5-16(9)19(17,18)12-6-10(7-14)2-3-11(12)13/h2-3,6,9,15H,4-5,8H2,1H3/t9-/m0/s1
InChIKeySRTSHRKKPBAZDU-VIFPVBQESA-N
XLogP1.19
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969685
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine
CID 62672958
(2S)-1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717060
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969956
1-(2-chloro-5-cyanophenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 80696515
(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperazine
CID 82755095
1-(4-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine
CID 62672963
1-(5-chloro-2-fluorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120894010
(2S)-1-[(3-chloro-2-pyridinyl)sulfonyl]-2-methylpiperazine
CID 97163398
(2R)-1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716985
1-[(3-chloro-2-pyridinyl)sulfonyl]-2-methylpiperazine;hydrochloride
CID 71639579

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile (CID 82755462) is 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile is C[C@H]1CNCCN1S(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is SRTSHRKKPBAZDU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-9-8-15-4-5-16(9)19(17,18)12-6-10(7-14)2-3-11(12)13/h2-3,6,9,15H,4-5,8H2,1H3/t9-/m0/s1.
What are the key properties of 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile?
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 299.78 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 82755462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).