N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

C19H20ClF2N3O4S — CID 118229969

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC(O)C1
InChIInChI=1S/C19H20ClF2N3O4S/c1-24-6-7-25(11-14(26)10-24)30(28,29)18-8-12(2-4-17(18)22)19(27)23-13-3-5-16(21)15(20)9-13/h2-5,8-9,14,26H,6-7,10-11H2,1H3,(H,23,27)
InChIKeyIGGVCECLLVIJIG-UHFFFAOYSA-N
MW459.90 g/mol
LogP2.17
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide (PubChem CID 118229969) has the molecular formula C19H20ClF2N3O4S and a molecular weight of 459.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
PubChem CID118229969
Molecular FormulaC19H20ClF2N3O4S
Molecular Weight459.90 g/mol
Exact Mass459.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC(O)C1
InChIInChI=1S/C19H20ClF2N3O4S/c1-24-6-7-25(11-14(26)10-24)30(28,29)18-8-12(2-4-17(18)22)19(27)23-13-3-5-16(21)15(20)9-13/h2-5,8-9,14,26H,6-7,10-11H2,1H3,(H,23,27)
InChIKeyIGGVCECLLVIJIG-UHFFFAOYSA-N
XLogP2.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide (CID 118229969) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide is CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)CC(O)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The InChIKey is IGGVCECLLVIJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O4S/c1-24-6-7-25(11-14(26)10-24)30(28,29)18-8-12(2-4-17(18)22)19(27)23-13-3-5-16(21)15(20)9-13/h2-5,8-9,14,26H,6-7,10-11H2,1H3,(H,23,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide has a molecular weight of 459.90 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-hydroxy-4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide is sourced from PubChem (CID 118229969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).