N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide

C12H6ClF4N3O2S2 — CID 170949454

IUPACN-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c2c(Cl)c[nH]c12)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H6ClF4N3O2S2/c13-5-3-18-10-7(2-1-6(14)9(5)10)20-24(21,22)11-19-8(4-23-11)12(15,16)17/h1-4,18,20H
InChIKeyBKTCMFKZUONKAC-UHFFFAOYSA-N
MW399.78 g/mol
LogP4.24
Rot. Bonds3

About N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide

N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide (PubChem CID 170949454) has the molecular formula C12H6ClF4N3O2S2 and a molecular weight of 399.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide
PubChem CID170949454
Molecular FormulaC12H6ClF4N3O2S2
Molecular Weight399.78 g/mol
Exact Mass398.95
IUPAC NameN-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c2c(Cl)c[nH]c12)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H6ClF4N3O2S2/c13-5-3-18-10-7(2-1-6(14)9(5)10)20-24(21,22)11-19-8(4-23-11)12(15,16)17/h1-4,18,20H
InChIKeyBKTCMFKZUONKAC-UHFFFAOYSA-N
XLogP4.24
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(3-cyano-4-fluoro-1H-indol-7-yl)-1,3-thiazole-2-sulfonamide
CID 170949579
N-[4-methyl-3-(trifluoromethyl)-1H-indol-7-yl]-1,3-thiazole-5-sulfonamide
CID 170949689
N-[3-(trifluoromethyl)-1H-indol-7-yl]-1,3-thiazole-5-sulfonamide
CID 170949699
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide
CID 171055438
N-(3-chloro-1H-indol-7-yl)-2-(difluoromethyl)-1,3-thiazole-5-sulfonamide
CID 171055506
N-(3-cyano-1H-indol-7-yl)-2-(trifluoromethyl)-1,3-thiazole-4-sulfonamide
CID 171664611
N-(3-cyano-1H-indol-7-yl)-2-(difluoromethyl)-1,3-thiazole-4-sulfonamide
CID 171664635
N-(3-cyano-4-fluoro-1H-indol-7-yl)-1,3-thiazole-2-sulfonamide
CID 171664639
N-(3-cyano-5-fluoro-1H-indol-7-yl)-1,3-thiazole-2-sulfonamide
CID 171664648
N-(3-cyano-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide
CID 171664650
N-(3-cyano-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide
CID 171664657
N-(3-chloro-5-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide
CID 171664658

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide?
The IUPAC name of N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide (CID 170949454) is N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide?
The canonical SMILES for N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide is O=S(=O)(Nc1ccc(F)c2c(Cl)c[nH]c12)c1nc(C(F)(F)F)cs1.
What is the InChIKey of N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide?
The InChIKey is BKTCMFKZUONKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF4N3O2S2/c13-5-3-18-10-7(2-1-6(14)9(5)10)20-24(21,22)11-19-8(4-23-11)12(15,16)17/h1-4,18,20H.
What are the key properties of N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide?
N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide has a molecular weight of 399.78 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluoro-1H-indol-7-yl)-4-(trifluoromethyl)-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 170949454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).