[4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea

C29H37F2N5O3S — CID 134343351

IUPAC[4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea
SMILESC=C(/C=C(\N=N\C)c1c(F)cccc1F)C1CCC(C)(CN(CC)S(=O)(=O)c2ccc(NC(N)=O)cc2)C1(C)C
InChIInChI=1S/C29H37F2N5O3S/c1-7-36(40(38,39)21-13-11-20(12-14-21)34-27(32)37)18-29(5)16-15-22(28(29,3)4)19(2)17-25(35-33-6)26-23(30)9-8-10-24(26)31/h8-14,17,22H,2,7,15-16,18H2,1,3-6H3,(H3,32,34,37)/b25-17-,35-33+
InChIKeyDWJPDYQVHLJEHI-PEJZJCASSA-N
MW573.71 g/mol
LogP6.59
Rot. Bonds10

About [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea

[4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea (PubChem CID 134343351) has the molecular formula C29H37F2N5O3S and a molecular weight of 573.71 g/mol. Its IUPAC name is [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea.

Molecular Properties

Compound Name[4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea
PubChem CID134343351
Molecular FormulaC29H37F2N5O3S
Molecular Weight573.71 g/mol
Exact Mass573.26
IUPAC Name[4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea
SMILESC=C(/C=C(\N=N\C)c1c(F)cccc1F)C1CCC(C)(CN(CC)S(=O)(=O)c2ccc(NC(N)=O)cc2)C1(C)C
InChIInChI=1S/C29H37F2N5O3S/c1-7-36(40(38,39)21-13-11-20(12-14-21)34-27(32)37)18-29(5)16-15-22(28(29,3)4)19(2)17-25(35-33-6)26-23(30)9-8-10-24(26)31/h8-14,17,22H,2,7,15-16,18H2,1,3-6H3,(H3,32,34,37)/b25-17-,35-33+
InChIKeyDWJPDYQVHLJEHI-PEJZJCASSA-N
XLogP6.59
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea 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

N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N-ethylbenzenesulfonamide
CID 134343475
N-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl]-N,1-diethyl-5-methylpyrazole-4-sulfonamide
CID 134343401
(1S)-N-(5-cyano-2-pyridinyl)-3-[(3Z)-4-(2,6-difluorophenyl)-4-(ethenyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 134545682
N-[4-(diethylsulfamoyl)phenyl]-3-fluorobenzamide
CID 3643564
N-[[3-[(Z)-2-(2,6-difluorophenyl)-2-(methyldiazenyl)ethenyl]cyclohex-2-en-1-yl]methyl]-N-ethyl-2-methylsulfonylbenzenesulfonamide
CID 145182912
2-bromo-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 46736589
(3S)-N-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1090883
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,6-difluorobenzamide
CID 51151532
N-[4-(diethylsulfamoyl)phenyl]oxolane-2-carboxamide
CID 3155134
(2S)-N-[4-(diethylsulfamoyl)phenyl]oxolane-2-carboxamide
CID 900571
trans-(1S,2S)-N-[4-(diethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 2112182

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea?
The IUPAC name of [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea (CID 134343351) is [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea.
What is the SMILES notation for [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea?
The canonical SMILES for [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea is C=C(/C=C(\N=N\C)c1c(F)cccc1F)C1CCC(C)(CN(CC)S(=O)(=O)c2ccc(NC(N)=O)cc2)C1(C)C.
What is the InChIKey of [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea?
The InChIKey is DWJPDYQVHLJEHI-PEJZJCASSA-N. The full InChI is InChI=1S/C29H37F2N5O3S/c1-7-36(40(38,39)21-13-11-20(12-14-21)34-27(32)37)18-29(5)16-15-22(28(29,3)4)19(2)17-25(35-33-6)26-23(30)9-8-10-24(26)31/h8-14,17,22H,2,7,15-16,18H2,1,3-6H3,(H3,32,34,37)/b25-17-,35-33+.
What are the key properties of [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea?
[4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea has a molecular weight of 573.71 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(3Z)-4-(2,6-difluorophenyl)-4-(methyldiazenyl)buta-1,3-dien-2-yl]-1,2,2-trimethylcyclopentyl]methyl-ethylsulfamoyl]phenyl]urea is sourced from PubChem (CID 134343351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).