3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide

C31H32N2O5S — CID 67811487

IUPAC3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2cccc(N)c2)c(=O)o1
InChIInChI=1S/C31H32N2O5S/c1-2-21(16-20-10-5-3-6-11-20)28-19-27(34)30(31(35)38-28)29(22-12-7-4-8-13-22)25-18-26(25)33-39(36,37)24-15-9-14-23(32)17-24/h3-15,17,19,21,25-26,29,33-34H,2,16,18,32H2,1H3
InChIKeyLNBGGLIZPRUYBU-UHFFFAOYSA-N
MW544.67 g/mol
LogP5.16
Rot. Bonds10

About 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide

3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide (PubChem CID 67811487) has the molecular formula C31H32N2O5S and a molecular weight of 544.67 g/mol. Its IUPAC name is 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
PubChem CID67811487
Molecular FormulaC31H32N2O5S
Molecular Weight544.67 g/mol
Exact Mass544.20
IUPAC Name3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2cccc(N)c2)c(=O)o1
InChIInChI=1S/C31H32N2O5S/c1-2-21(16-20-10-5-3-6-11-20)28-19-27(34)30(31(35)38-28)29(22-12-7-4-8-13-22)25-18-26(25)33-39(36,37)24-15-9-14-23(32)17-24/h3-15,17,19,21,25-26,29,33-34H,2,16,18,32H2,1H3
InChIKeyLNBGGLIZPRUYBU-UHFFFAOYSA-N
XLogP5.16
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
CID 67809602
6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720648
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598
4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
CID 54693185
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one
CID 54711491
3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54732001
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54729683
4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
CID 54720642
4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide
CID 174300735
6-[1-(2-cyclopropylcyclopropyl)propan-2-yl]-3-(1,3-diphenylpropan-2-yl)-4-hydroxypyran-2-one
CID 150123426
ethyl 1-[[5-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]thiophen-2-yl]methyl]triazole-4-carboxylate
CID 54733233
4-hydroxy-6-(1-phenylbutan-2-yl)-3-(1-phenylcyclobutyl)pyran-2-one
CID 54720680

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide (CID 67811487) is 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2NS(=O)(=O)c2cccc(N)c2)c(=O)o1.
What is the InChIKey of 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
The InChIKey is LNBGGLIZPRUYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5S/c1-2-21(16-20-10-5-3-6-11-20)28-19-27(34)30(31(35)38-28)29(22-12-7-4-8-13-22)25-18-26(25)33-39(36,37)24-15-9-14-23(32)17-24/h3-15,17,19,21,25-26,29,33-34H,2,16,18,32H2,1H3.
What are the key properties of 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide?
3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide has a molecular weight of 544.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 67811487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).