2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate

C32H38N2O6S — CID 118709705

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CCOC(=O)N3CCCCC3)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIInChI=1S/C32H38N2O6S/c1-32(2)17-16-26-23-29(14-15-30(26)40-32)41(36,37)34(20-21-38-31(35)33-18-7-4-8-19-33)24-25-10-9-13-28(22-25)39-27-11-5-3-6-12-27/h3,5-6,9-15,22-23H,4,7-8,16-21,24H2,1-2H3
InChIKeyOTKJSPAEOWOKQG-UHFFFAOYSA-N
MW578.73 g/mol
LogP6.40
Rot. Bonds9

About 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate (PubChem CID 118709705) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate
PubChem CID118709705
Molecular FormulaC32H38N2O6S
Molecular Weight578.73 g/mol
Exact Mass578.25
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CCOC(=O)N3CCCCC3)Cc3cccc(Oc4ccccc4)c3)ccc2O1
InChIInChI=1S/C32H38N2O6S/c1-32(2)17-16-26-23-29(14-15-30(26)40-32)41(36,37)34(20-21-38-31(35)33-18-7-4-8-19-33)24-25-10-9-13-28(22-25)39-27-11-5-3-6-12-27/h3,5-6,9-15,22-23H,4,7-8,16-21,24H2,1-2H3
InChIKeyOTKJSPAEOWOKQG-UHFFFAOYSA-N
XLogP6.40
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate (CID 118709705) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate is CC1(C)CCc2cc(S(=O)(=O)N(CCOC(=O)N3CCCCC3)Cc3cccc(Oc4ccccc4)c3)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate?
The InChIKey is OTKJSPAEOWOKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-32(2)17-16-26-23-29(14-15-30(26)40-32)41(36,37)34(20-21-38-31(35)33-18-7-4-8-19-33)24-25-10-9-13-28(22-25)39-27-11-5-3-6-12-27/h3,5-6,9-15,22-23H,4,7-8,16-21,24H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate has a molecular weight of 578.73 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]ethyl piperidine-1-carboxylate is sourced from PubChem (CID 118709705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).