1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine

C12H17ClN2O4S2 — CID 65449750

IUPAC1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)CCN1
InChIInChI=1S/C12H17ClN2O4S2/c1-9-8-15(6-5-14-9)21(18,19)12-7-10(20(2,16)17)3-4-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMNWBLDYQKUDVDN-UHFFFAOYSA-N
MW352.87 g/mol
LogP0.73
Rot. Bonds3

About 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine

1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine (PubChem CID 65449750) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine
PubChem CID65449750
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Name1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine
SMILESCC1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)CCN1
InChIInChI=1S/C12H17ClN2O4S2/c1-9-8-15(6-5-14-9)21(18,19)12-7-10(20(2,16)17)3-4-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyMNWBLDYQKUDVDN-UHFFFAOYSA-N
XLogP0.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981931
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
(3R)-1-(2,4-dichloro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104974967
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperazine
CID 65448434
1-(3,5-dichlorophenyl)sulfonyl-3-methylpiperazine
CID 65448062
1-(2-chloro-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982016
1-(2,6-dichlorophenyl)sulfonyl-3-methylpiperazine
CID 65448622
6-chloro-5-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 104976462
(3R)-3-methyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
CID 104975048
4-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine;hydrochloride
CID 119981794

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine (CID 65449750) is 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine is CC1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)CCN1.
What is the InChIKey of 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine?
The InChIKey is MNWBLDYQKUDVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-9-8-15(6-5-14-9)21(18,19)12-7-10(20(2,16)17)3-4-11(12)13/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine?
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine has a molecular weight of 352.87 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 65449750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).