4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

C19H17F5N2O3S — CID 118230075

IUPAC4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(F)C2)c1
InChIInChI=1S/C19H17F5N2O3S/c20-12-3-1-2-6-26(10-12)30(28,29)17-7-11(4-5-14(17)21)19(27)25-13-8-15(22)18(24)16(23)9-13/h4-5,7-9,12H,1-3,6,10H2,(H,25,27)
InChIKeyPBIRLRRKBRODGW-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.01
Rot. Bonds4

About 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 118230075) has the molecular formula C19H17F5N2O3S and a molecular weight of 448.41 g/mol. Its IUPAC name is 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID118230075
Molecular FormulaC19H17F5N2O3S
Molecular Weight448.41 g/mol
Exact Mass448.09
IUPAC Name4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(F)C2)c1
InChIInChI=1S/C19H17F5N2O3S/c20-12-3-1-2-6-26(10-12)30(28,29)17-7-11(4-5-14(17)21)19(27)25-13-8-15(22)18(24)16(23)9-13/h4-5,7-9,12H,1-3,6,10H2,(H,25,27)
InChIKeyPBIRLRRKBRODGW-UHFFFAOYSA-N
XLogP4.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118229976
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
N-(3,4-difluorophenyl)-4-fluoro-3-(3-fluoro-5-hydroxyazepan-1-yl)sulfonylbenzamide
CID 118230130
4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547327
4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
CID 144890664
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 118230075) is 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCCCC(F)C2)c1.
What is the InChIKey of 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is PBIRLRRKBRODGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O3S/c20-12-3-1-2-6-26(10-12)30(28,29)17-7-11(4-5-14(17)21)19(27)25-13-8-15(22)18(24)16(23)9-13/h4-5,7-9,12H,1-3,6,10H2,(H,25,27).
What are the key properties of 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 448.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 118230075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).