(2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine

C14H21ClN2O2S — CID 98855875

IUPAC(2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C)[C@@H](C)[C@H]2C)cc1Cl
InChIInChI=1S/C14H21ClN2O2S/c1-10-5-6-13(9-14(10)15)20(18,19)17-8-7-16(4)11(2)12(17)3/h5-6,9,11-12H,7-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyURCZZRJGRLVZQI-NWDGAFQWSA-N
MW316.85 g/mol
LogP2.36
Rot. Bonds2

About (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine

(2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine (PubChem CID 98855875) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine.

Molecular Properties

Compound Name(2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine
PubChem CID98855875
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name(2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C)[C@@H](C)[C@H]2C)cc1Cl
InChIInChI=1S/C14H21ClN2O2S/c1-10-5-6-13(9-14(10)15)20(18,19)17-8-7-16(4)11(2)12(17)3/h5-6,9,11-12H,7-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyURCZZRJGRLVZQI-NWDGAFQWSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine?
The IUPAC name of (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine (CID 98855875) is (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine.
What is the SMILES notation for (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine?
The canonical SMILES for (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(C)[C@@H](C)[C@H]2C)cc1Cl.
What is the InChIKey of (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine?
The InChIKey is URCZZRJGRLVZQI-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-10-5-6-13(9-14(10)15)20(18,19)17-8-7-16(4)11(2)12(17)3/h5-6,9,11-12H,7-8H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine?
(2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine has a molecular weight of 316.85 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(3-chloro-4-methylphenyl)sulfonyl-2,3,4-trimethylpiperazine is sourced from PubChem (CID 98855875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).