[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C22H27ClN2O6S — CID 2998686

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C22H27ClN2O6S/c1-15-11-20(16(2)25(15)12-18-5-4-10-30-18)21(26)14-31-22(27)13-24(3)32(28,29)19-8-6-17(23)7-9-19/h6-9,11,18H,4-5,10,12-14H2,1-3H3
InChIKeyLGVMUYONAUFDHV-UHFFFAOYSA-N
MW482.99 g/mol
LogP2.98
Rot. Bonds9

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 2998686) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID2998686
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C22H27ClN2O6S/c1-15-11-20(16(2)25(15)12-18-5-4-10-30-18)21(26)14-31-22(27)13-24(3)32(28,29)19-8-6-17(23)7-9-19/h6-9,11,18H,4-5,10,12-14H2,1-3H3
InChIKeyLGVMUYONAUFDHV-UHFFFAOYSA-N
XLogP2.98
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 2998686) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is Cc1cc(C(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is LGVMUYONAUFDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O6S/c1-15-11-20(16(2)25(15)12-18-5-4-10-30-18)21(26)14-31-22(27)13-24(3)32(28,29)19-8-6-17(23)7-9-19/h6-9,11,18H,4-5,10,12-14H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 482.99 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 2998686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).