3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide

C28H36N2O5S — CID 133199771

IUPAC3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NC1CC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C28H36N2O5S/c1-34-25-13-12-22(36(32,33)30-17-7-8-18-30)19-21(25)11-14-27(31)29-24-20-28(15-5-2-6-16-28)35-26-10-4-3-9-23(24)26/h3-4,9-10,12-13,19,24H,2,5-8,11,14-18,20H2,1H3,(H,29,31)
InChIKeyIWFLGBUSENKPJF-UHFFFAOYSA-N
MW512.67 g/mol
LogP4.76
Rot. Bonds7

About 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide

3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide (PubChem CID 133199771) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide.

Molecular Properties

Compound Name3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide
PubChem CID133199771
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC Name3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NC1CC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C28H36N2O5S/c1-34-25-13-12-22(36(32,33)30-17-7-8-18-30)19-21(25)11-14-27(31)29-24-20-28(15-5-2-6-16-28)35-26-10-4-3-9-23(24)26/h3-4,9-10,12-13,19,24H,2,5-8,11,14-18,20H2,1H3,(H,29,31)
InChIKeyIWFLGBUSENKPJF-UHFFFAOYSA-N
XLogP4.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133228268
3-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133200026
3-(2,4-dichlorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide
CID 133225052
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100561481
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(2-methylphenyl)propanamide
CID 100747000
N-(2-bromophenyl)-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 100511227
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-pentan-2-ylpropanamide
CID 133265330
1-(4-methylphenyl)sulfonyl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-3-carboxamide
CID 133167945
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-naphthalen-1-ylpropanamide
CID 100730114
1-(benzenesulfonyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpiperidine-3-carboxamide
CID 133167722
3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-N-(3-methylphenyl)propanamide
CID 100504157
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-pentan-3-ylpropanamide
CID 100725262

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide?
The IUPAC name of 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide (CID 133199771) is 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide.
What is the SMILES notation for 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide?
The canonical SMILES for 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NC1CC2(CCCCC2)Oc2ccccc21.
What is the InChIKey of 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide?
The InChIKey is IWFLGBUSENKPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-34-25-13-12-22(36(32,33)30-17-7-8-18-30)19-21(25)11-14-27(31)29-24-20-28(15-5-2-6-16-28)35-26-10-4-3-9-23(24)26/h3-4,9-10,12-13,19,24H,2,5-8,11,14-18,20H2,1H3,(H,29,31).
What are the key properties of 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide?
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide has a molecular weight of 512.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylpropanamide is sourced from PubChem (CID 133199771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).