4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide

C20H18ClF3N4O2S — CID 2504183

IUPAC4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O2S/c21-14-8-9-17(16(12-14)20(22,23)24)31(29,30)27-15-6-4-5-13(11-15)19-26-25-18-7-2-1-3-10-28(18)19/h4-6,8-9,11-12,27H,1-3,7,10H2
InChIKeyWRKQYRZONDMDKU-UHFFFAOYSA-N
MW470.90 g/mol
LogP5.14
Rot. Bonds4

About 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 2504183) has the molecular formula C20H18ClF3N4O2S and a molecular weight of 470.90 g/mol. Its IUPAC name is 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID2504183
Molecular FormulaC20H18ClF3N4O2S
Molecular Weight470.90 g/mol
Exact Mass470.08
IUPAC Name4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O2S/c21-14-8-9-17(16(12-14)20(22,23)24)31(29,30)27-15-6-4-5-13(11-15)19-26-25-18-7-2-1-3-10-28(18)19/h4-6,8-9,11-12,27H,1-3,7,10H2
InChIKeyWRKQYRZONDMDKU-UHFFFAOYSA-N
XLogP5.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

2,6-difluoro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 2648339
3-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzene-1,3-disulfonamide
CID 30286573
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 31807278
4-chloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2364659
4-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]benzenesulfonamide
CID 24663006
5-bromo-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-2-methylbenzenesulfonamide
CID 24663048
4-methoxy-3-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]sulfamoyl]benzoic acid
CID 45472779
3,4-dimethoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 4827085
3-[[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 24654087
2,5-dichloro-N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-3,6-dimethylbenzenesulfonamide
CID 24663037
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 24663051

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 2504183) is 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WRKQYRZONDMDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c21-14-8-9-17(16(12-14)20(22,23)24)31(29,30)27-15-6-4-5-13(11-15)19-26-25-18-7-2-1-3-10-28(18)19/h4-6,8-9,11-12,27H,1-3,7,10H2.
What are the key properties of 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 470.90 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2504183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).