2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide

C19H19ClFN3O3S — CID 36887209

IUPAC2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1c(F)cccc1Cl
InChIInChI=1S/C19H19ClFN3O3S/c20-15-8-5-9-16(21)18(15)19(25)23-13-6-4-7-14(12-13)28(26,27)24-17-10-2-1-3-11-22-17/h4-9,12H,1-3,10-11H2,(H,22,24)(H,23,25)
InChIKeyYHMBMJBACMGDJM-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.98
Rot. Bonds4

About 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide

2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (PubChem CID 36887209) has the molecular formula C19H19ClFN3O3S and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
PubChem CID36887209
Molecular FormulaC19H19ClFN3O3S
Molecular Weight423.90 g/mol
Exact Mass423.08
IUPAC Name2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1c(F)cccc1Cl
InChIInChI=1S/C19H19ClFN3O3S/c20-15-8-5-9-16(21)18(15)19(25)23-13-6-4-7-14(12-13)28(26,27)24-17-10-2-1-3-11-22-17/h4-9,12H,1-3,10-11H2,(H,22,24)(H,23,25)
InChIKeyYHMBMJBACMGDJM-UHFFFAOYSA-N
XLogP3.98
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
2-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-6-fluorobenzamide
CID 36717455
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 25162510
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide
CID 55353390
4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 24645853
2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2107533
7-fluoro-2,3-dimethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoxaline-5-carboxamide
CID 55883807
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 18208046
5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methoxybenzamide
CID 26901878
2,3-dimethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoxaline-6-carboxamide
CID 24514431

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (CID 36887209) is 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The InChIKey is YHMBMJBACMGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3S/c20-15-8-5-9-16(21)18(15)19(25)23-13-6-4-7-14(12-13)28(26,27)24-17-10-2-1-3-11-22-17/h4-9,12H,1-3,10-11H2,(H,22,24)(H,23,25).
What are the key properties of 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide has a molecular weight of 423.90 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 36887209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).