(3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine

C18H21ClN2O3S — CID 171914406

IUPAC(3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine
SMILESCOc1ccc(-c2cccc(S(=O)(=O)N3CCN[C@H](C)C3)c2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O3S/c1-13-12-21(9-8-20-13)25(22,23)16-5-3-4-14(10-16)17-7-6-15(24-2)11-18(17)19/h3-7,10-11,13,20H,8-9,12H2,1-2H3/t13-/m1/s1
InChIKeyPWSHMDHRENJBSC-CYBMUJFWSA-N
MW380.90 g/mol
LogP3.00
Rot. Bonds4

About (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine

(3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine (PubChem CID 171914406) has the molecular formula C18H21ClN2O3S and a molecular weight of 380.90 g/mol. Its IUPAC name is (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine
PubChem CID171914406
Molecular FormulaC18H21ClN2O3S
Molecular Weight380.90 g/mol
Exact Mass380.10
IUPAC Name(3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine
SMILESCOc1ccc(-c2cccc(S(=O)(=O)N3CCN[C@H](C)C3)c2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O3S/c1-13-12-21(9-8-20-13)25(22,23)16-5-3-4-14(10-16)17-7-6-15(24-2)11-18(17)19/h3-7,10-11,13,20H,8-9,12H2,1-2H3/t13-/m1/s1
InChIKeyPWSHMDHRENJBSC-CYBMUJFWSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982135
3-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzenesulfonamide
CID 104975055
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
1-(4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 119981951
(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 104976476
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
CID 119982212
1-(2,6-dichlorophenyl)sulfonyl-3-methylpiperazine
CID 65448622
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417
1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane
CID 82249735
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine?
The IUPAC name of (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine (CID 171914406) is (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine?
The canonical SMILES for (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine is COc1ccc(-c2cccc(S(=O)(=O)N3CCN[C@H](C)C3)c2)c(Cl)c1.
What is the InChIKey of (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine?
The InChIKey is PWSHMDHRENJBSC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN2O3S/c1-13-12-21(9-8-20-13)25(22,23)16-5-3-4-14(10-16)17-7-6-15(24-2)11-18(17)19/h3-7,10-11,13,20H,8-9,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine?
(3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine has a molecular weight of 380.90 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-(2-chloro-4-methoxyphenyl)phenyl]sulfonyl-3-methylpiperazine is sourced from PubChem (CID 171914406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).