2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride

C25H39Cl2N3O4S — CID 68780701

IUPAC2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCC1COCC(=O)N1CCC(CCN2CCCC2)CC1.Cl
InChIInChI=1S/C25H38ClN3O4S.ClH/c1-20-6-4-8-23(26)25(20)34(31,32)29-14-5-7-22(29)18-33-19-24(30)28-16-10-21(11-17-28)9-15-27-12-2-3-13-27;/h4,6,8,21-22H,2-3,5,7,9-19H2,1H3;1H
InChIKeyPSZQVVVOIIPHQE-UHFFFAOYSA-N
MW548.58 g/mol
LogP3.96
Rot. Bonds9

About 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride

2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 68780701) has the molecular formula C25H39Cl2N3O4S and a molecular weight of 548.58 g/mol. Its IUPAC name is 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID68780701
Molecular FormulaC25H39Cl2N3O4S
Molecular Weight548.58 g/mol
Exact Mass547.20
IUPAC Name2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCCC1COCC(=O)N1CCC(CCN2CCCC2)CC1.Cl
InChIInChI=1S/C25H38ClN3O4S.ClH/c1-20-6-4-8-23(26)25(20)34(31,32)29-14-5-7-22(29)18-33-19-24(30)28-16-10-21(11-17-28)9-15-27-12-2-3-13-27;/h4,6,8,21-22H,2-3,5,7,9-19H2,1H3;1H
InChIKeyPSZQVVVOIIPHQE-UHFFFAOYSA-N
XLogP3.96
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride (CID 68780701) is 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride is Cc1cccc(Cl)c1S(=O)(=O)N1CCCC1COCC(=O)N1CCC(CCN2CCCC2)CC1.Cl.
What is the InChIKey of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is PSZQVVVOIIPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O4S.ClH/c1-20-6-4-8-23(26)25(20)34(31,32)29-14-5-7-22(29)18-33-19-24(30)28-16-10-21(11-17-28)9-15-27-12-2-3-13-27;/h4,6,8,21-22H,2-3,5,7,9-19H2,1H3;1H.
What are the key properties of 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride?
2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 548.58 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 68780701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).