N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide

C21H19ClN4O3S2 — CID 45137461

IUPACN-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
SMILESCC(C)(C#N)c1cc(CNC(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Cl
InChIInChI=1S/C21H19ClN4O3S2/c1-21(2,13-23)17-11-14(3-8-18(17)22)12-25-19(27)15-4-6-16(7-5-15)31(28,29)26-20-24-9-10-30-20/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyFSSMOYSCGLFBCM-UHFFFAOYSA-N
MW475.00 g/mol
LogP4.33
Rot. Bonds7

About N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide

N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide (PubChem CID 45137461) has the molecular formula C21H19ClN4O3S2 and a molecular weight of 475.00 g/mol. Its IUPAC name is N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
PubChem CID45137461
Molecular FormulaC21H19ClN4O3S2
Molecular Weight475.00 g/mol
Exact Mass474.06
IUPAC NameN-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
SMILESCC(C)(C#N)c1cc(CNC(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Cl
InChIInChI=1S/C21H19ClN4O3S2/c1-21(2,13-23)17-11-14(3-8-18(17)22)12-25-19(27)15-4-6-16(7-5-15)31(28,29)26-20-24-9-10-30-20/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyFSSMOYSCGLFBCM-UHFFFAOYSA-N
XLogP4.33
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.00
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87487495
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488149
N-[(3-phenylphenyl)methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488273
2-[[4-(1,3-thiazol-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 146122970
N'-[(3,4-dichlorophenyl)methylamino]-4-(1,3-thiazol-2-ylsulfamoyl)benzenecarboximidamide
CID 86611701
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87486353
N-[(2,4-difluorophenyl)methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87486453
3-fluoro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488150
2-fluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87487462
3-chloro-4-(1,3-thiazol-2-ylsulfamoyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87487863
4-chloro-N-[3-oxo-3-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]propyl]benzamide
CID 26289110
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 24947306

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide?
The IUPAC name of N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide (CID 45137461) is N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide.
What is the SMILES notation for N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide?
The canonical SMILES for N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide is CC(C)(C#N)c1cc(CNC(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Cl.
What is the InChIKey of N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide?
The InChIKey is FSSMOYSCGLFBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S2/c1-21(2,13-23)17-11-14(3-8-18(17)22)12-25-19(27)15-4-6-16(7-5-15)31(28,29)26-20-24-9-10-30-20/h3-11H,12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide?
N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide has a molecular weight of 475.00 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(2-cyanopropan-2-yl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 45137461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).