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

C31H30BrNO5S — CID 174300735

IUPAC4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(NS(=O)(=O)c2ccc(Br)cc2)(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C31H30BrNO5S/c1-2-22(19-21-9-5-3-6-10-21)28-20-27(34)29(30(35)38-28)31(24-13-14-24,23-11-7-4-8-12-23)33-39(36,37)26-17-15-25(32)16-18-26/h3-12,15-18,20,22,24,33-34H,2,13-14,19H2,1H3
InChIKeyKOYMDLWDEJTUGA-UHFFFAOYSA-N
MW608.55 g/mol
LogP6.48
Rot. Bonds10

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

4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide (PubChem CID 174300735) has the molecular formula C31H30BrNO5S and a molecular weight of 608.55 g/mol. Its IUPAC name is 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide
PubChem CID174300735
Molecular FormulaC31H30BrNO5S
Molecular Weight608.55 g/mol
Exact Mass607.10
IUPAC Name4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(NS(=O)(=O)c2ccc(Br)cc2)(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C31H30BrNO5S/c1-2-22(19-21-9-5-3-6-10-21)28-20-27(34)29(30(35)38-28)31(24-13-14-24,23-11-7-4-8-12-23)33-39(36,37)26-17-15-25(32)16-18-26/h3-12,15-18,20,22,24,33-34H,2,13-14,19H2,1H3
InChIKeyKOYMDLWDEJTUGA-UHFFFAOYSA-N
XLogP6.48
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
CID 67809602
3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
CID 67811487
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
CID 70092378
3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54732001
4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54689207
4-hydroxy-6-[(2S)-1-phenylbutan-2-yl]pyran-2-one
CID 129362698
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-cyclopentyl-3-phenylpropanamide
CID 124583658
4-bromo-N-(1-bromo-2-phenylpropan-2-yl)benzenesulfonamide
CID 105060233
4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042475
4-bromo-N-[1-(2,6-dimethylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 50740373

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide (CID 174300735) is 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide is CCC(Cc1ccccc1)c1cc(O)c(C(NS(=O)(=O)c2ccc(Br)cc2)(c2ccccc2)C2CC2)c(=O)o1.
What is the InChIKey of 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide?
The InChIKey is KOYMDLWDEJTUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BrNO5S/c1-2-22(19-21-9-5-3-6-10-21)28-20-27(34)29(30(35)38-28)31(24-13-14-24,23-11-7-4-8-12-23)33-39(36,37)26-17-15-25(32)16-18-26/h3-12,15-18,20,22,24,33-34H,2,13-14,19H2,1H3.
What are the key properties of 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide?
4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide has a molecular weight of 608.55 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 174300735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).