N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide

C18H11ClF5N3O3S2 — CID 87482449

IUPACN-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncc(F)s2)c(F)c1
InChIInChI=1S/C18H11ClF5N3O3S2/c19-12-5-9(1-3-11(12)18(22,23)24)7-25-16(28)10-2-4-14(13(20)6-10)32(29,30)27-17-26-8-15(21)31-17/h1-6,8H,7H2,(H,25,28)(H,26,27)
InChIKeyKXPFVYUDQAVBIU-UHFFFAOYSA-N
MW511.88 g/mol
LogP4.82
Rot. Bonds6

About N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide

N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide (PubChem CID 87482449) has the molecular formula C18H11ClF5N3O3S2 and a molecular weight of 511.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide
PubChem CID87482449
Molecular FormulaC18H11ClF5N3O3S2
Molecular Weight511.88 g/mol
Exact Mass510.99
IUPAC NameN-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncc(F)s2)c(F)c1
InChIInChI=1S/C18H11ClF5N3O3S2/c19-12-5-9(1-3-11(12)18(22,23)24)7-25-16(28)10-2-4-14(13(20)6-10)32(29,30)27-17-26-8-15(21)31-17/h1-6,8H,7H2,(H,25,28)(H,26,27)
InChIKeyKXPFVYUDQAVBIU-UHFFFAOYSA-N
XLogP4.82
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.88
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 87487407
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 24947306
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-3-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87488219
3-fluoro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 87488150
3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87487118
3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide
CID 45137611
3-fluoro-4-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]benzoic acid
CID 79187066
3-chloro-4-(1,3-thiazol-2-ylsulfamoyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87487863
2,5-difluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 175775889
N-[(3-chloro-4-fluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107028470
5,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 62537774
5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454856

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide?
The IUPAC name of N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide (CID 87482449) is N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide.
What is the SMILES notation for N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide?
The canonical SMILES for N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide is O=C(NCc1ccc(C(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncc(F)s2)c(F)c1.
What is the InChIKey of N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide?
The InChIKey is KXPFVYUDQAVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF5N3O3S2/c19-12-5-9(1-3-11(12)18(22,23)24)7-25-16(28)10-2-4-14(13(20)6-10)32(29,30)27-17-26-8-15(21)31-17/h1-6,8H,7H2,(H,25,28)(H,26,27).
What are the key properties of N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide?
N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide has a molecular weight of 511.88 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 87482449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).