1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea

C20H29FN6O3S — CID 155459421

IUPAC1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea
SMILESCCc1cc(NC(=O)NS(=O)(=O)N(CC2CCCN2C)c2cnn(C)c2)cc(C)c1F
InChIInChI=1S/C20H29FN6O3S/c1-5-15-10-16(9-14(2)19(15)21)23-20(28)24-31(29,30)27(18-11-22-26(4)12-18)13-17-7-6-8-25(17)3/h9-12,17H,5-8,13H2,1-4H3,(H2,23,24,28)
InChIKeyZMEOYTAZFLDSLK-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.40
Rot. Bonds7

About 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea

1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea (PubChem CID 155459421) has the molecular formula C20H29FN6O3S and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea.

Molecular Properties

Compound Name1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea
PubChem CID155459421
Molecular FormulaC20H29FN6O3S
Molecular Weight452.56 g/mol
Exact Mass452.20
IUPAC Name1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea
SMILESCCc1cc(NC(=O)NS(=O)(=O)N(CC2CCCN2C)c2cnn(C)c2)cc(C)c1F
InChIInChI=1S/C20H29FN6O3S/c1-5-15-10-16(9-14(2)19(15)21)23-20(28)24-31(29,30)27(18-11-22-26(4)12-18)13-17-7-6-8-25(17)3/h9-12,17H,5-8,13H2,1-4H3,(H2,23,24,28)
InChIKeyZMEOYTAZFLDSLK-UHFFFAOYSA-N
XLogP2.40
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]urea
CID 155225377
tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]carbamate;2,2,2-trifluoroacetic acid
CID 162123038
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-[[(2R)-oxan-2-yl]methyl]sulfamoyl]urea
CID 170689309
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]sulfamoyl]urea
CID 146394318
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpyrazol-4-yl)-(oxolan-3-ylmethyl)sulfamoyl]urea
CID 170689278
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[(1-methylazetidin-2-yl)methyl-(1-methylpyrazol-4-yl)sulfamoyl]-1-oxidourea
CID 163583527
CID 155225059
CID 155225059
2-[3,5-di(propan-2-yl)phenyl]-N-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methyl-(1-methylpyrazol-4-yl)sulfamoyl]acetamide
CID 164929687
CID 155225439
CID 155225439
2-[3,5-di(propan-2-yl)phenyl]-N-[(1-methylpyrazol-4-yl)-(oxolan-2-ylmethyl)sulfamoyl]acetamide
CID 164929724
tert-butyl N-[(1-methylpyrazol-4-yl)-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]carbamate
CID 162749581
CID 155225310
CID 155225310

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea?
The IUPAC name of 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea (CID 155459421) is 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea.
What is the SMILES notation for 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea?
The canonical SMILES for 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea is CCc1cc(NC(=O)NS(=O)(=O)N(CC2CCCN2C)c2cnn(C)c2)cc(C)c1F.
What is the InChIKey of 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea?
The InChIKey is ZMEOYTAZFLDSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O3S/c1-5-15-10-16(9-14(2)19(15)21)23-20(28)24-31(29,30)27(18-11-22-26(4)12-18)13-17-7-6-8-25(17)3/h9-12,17H,5-8,13H2,1-4H3,(H2,23,24,28).
What are the key properties of 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea?
1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea has a molecular weight of 452.56 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-fluoro-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)-[(1-methylpyrrolidin-2-yl)methyl]sulfamoyl]urea is sourced from PubChem (CID 155459421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).