(2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone

C17H22Cl2N2O4S — CID 2942160

IUPAC(2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)CC(C)O1
InChIInChI=1S/C17H22Cl2N2O4S/c1-11-9-20(10-12(2)25-11)17(22)13-7-16(15(19)8-14(13)18)26(23,24)21-5-3-4-6-21/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyBOROYCQMUDSLEX-UHFFFAOYSA-N
MW421.35 g/mol
LogP3.03
Rot. Bonds3

About (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone

(2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 2942160) has the molecular formula C17H22Cl2N2O4S and a molecular weight of 421.35 g/mol. Its IUPAC name is (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID2942160
Molecular FormulaC17H22Cl2N2O4S
Molecular Weight421.35 g/mol
Exact Mass420.07
IUPAC Name(2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)CC(C)O1
InChIInChI=1S/C17H22Cl2N2O4S/c1-11-9-20(10-12(2)25-11)17(22)13-7-16(15(19)8-14(13)18)26(23,24)21-5-3-4-6-21/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyBOROYCQMUDSLEX-UHFFFAOYSA-N
XLogP3.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone (CID 2942160) is (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)CC(C)O1.
What is the InChIKey of (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is BOROYCQMUDSLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O4S/c1-11-9-20(10-12(2)25-11)17(22)13-7-16(15(19)8-14(13)18)26(23,24)21-5-3-4-6-21/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone?
(2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 421.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-5-pyrrolidin-1-ylsulfonylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 2942160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).