1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine

C14H21ClN2O2S — CID 47203381

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-11(2)16-7-9-17(10-8-16)20(18,19)14-6-4-5-13(15)12(14)3/h4-6,11H,7-10H2,1-3H3
InChIKeyCERNNEFPHNCYRW-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.36
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine

1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine (PubChem CID 47203381) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
PubChem CID47203381
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-11(2)16-7-9-17(10-8-16)20(18,19)14-6-4-5-13(15)12(14)3/h4-6,11H,7-10H2,1-3H3
InChIKeyCERNNEFPHNCYRW-UHFFFAOYSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine (CID 47203381) is 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine is Cc1c(Cl)cccc1S(=O)(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine?
The InChIKey is CERNNEFPHNCYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-11(2)16-7-9-17(10-8-16)20(18,19)14-6-4-5-13(15)12(14)3/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine?
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine has a molecular weight of 316.85 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine is sourced from PubChem (CID 47203381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).