(3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide

C24H32N2O5S — CID 143174103

IUPAC(3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide
SMILESO=C(NC1CCC(O)CC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2OC2=CC=CCC2)C1
InChIInChI=1S/C24H32N2O5S/c27-20-14-12-19(13-15-20)25-24(28)18-7-6-16-26(17-18)32(29,30)23-11-5-4-10-22(23)31-21-8-2-1-3-9-21/h1-2,4-5,8,10-11,18-20,27H,3,6-7,9,12-17H2,(H,25,28)/t18-,19?,20?/m0/s1
InChIKeyJJCXBTAQXNHINZ-HDYDNRTBSA-N
MW460.60 g/mol
LogP3.12
Rot. Bonds6

About (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide

(3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide (PubChem CID 143174103) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide
PubChem CID143174103
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name(3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide
SMILESO=C(NC1CCC(O)CC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2OC2=CC=CCC2)C1
InChIInChI=1S/C24H32N2O5S/c27-20-14-12-19(13-15-20)25-24(28)18-7-6-16-26(17-18)32(29,30)23-11-5-4-10-22(23)31-21-8-2-1-3-9-21/h1-2,4-5,8,10-11,18-20,27H,3,6-7,9,12-17H2,(H,25,28)/t18-,19?,20?/m0/s1
InChIKeyJJCXBTAQXNHINZ-HDYDNRTBSA-N
XLogP3.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide (CID 143174103) is (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide is O=C(NC1CCC(O)CC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2OC2=CC=CCC2)C1.
What is the InChIKey of (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide?
The InChIKey is JJCXBTAQXNHINZ-HDYDNRTBSA-N. The full InChI is InChI=1S/C24H32N2O5S/c27-20-14-12-19(13-15-20)25-24(28)18-7-6-16-26(17-18)32(29,30)23-11-5-4-10-22(23)31-21-8-2-1-3-9-21/h1-2,4-5,8,10-11,18-20,27H,3,6-7,9,12-17H2,(H,25,28)/t18-,19?,20?/m0/s1.
What are the key properties of (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide?
(3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-cyclohexa-1,3-dien-1-yloxyphenyl)sulfonyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide is sourced from PubChem (CID 143174103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).