N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

C15H17ClN2O5S — CID 4531171

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1=COCCO1
InChIInChI=1S/C15H17ClN2O5S/c16-12-4-3-11(24(20,21)18-5-1-2-6-18)9-13(12)17-15(19)14-10-22-7-8-23-14/h3-4,9-10H,1-2,5-8H2,(H,17,19)
InChIKeyRETPVOUNERPPLC-UHFFFAOYSA-N
MW372.83 g/mol
LogP1.95
Rot. Bonds4

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 4531171) has the molecular formula C15H17ClN2O5S and a molecular weight of 372.83 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID4531171
Molecular FormulaC15H17ClN2O5S
Molecular Weight372.83 g/mol
Exact Mass372.05
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1=COCCO1
InChIInChI=1S/C15H17ClN2O5S/c16-12-4-3-11(24(20,21)18-5-1-2-6-18)9-13(12)17-15(19)14-10-22-7-8-23-14/h3-4,9-10H,1-2,5-8H2,(H,17,19)
InChIKeyRETPVOUNERPPLC-UHFFFAOYSA-N
XLogP1.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 4531171) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1=COCCO1.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is RETPVOUNERPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5S/c16-12-4-3-11(24(20,21)18-5-1-2-6-18)9-13(12)17-15(19)14-10-22-7-8-23-14/h3-4,9-10H,1-2,5-8H2,(H,17,19).
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 372.83 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 4531171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).