3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide

C18H19F2N3O4S2 — CID 55353390

IUPAC3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1cccc(NS(=O)(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C18H19F2N3O4S2/c19-13-9-14(20)11-17(10-13)29(26,27)22-15-5-4-6-16(12-15)28(24,25)23-18-7-2-1-3-8-21-18/h4-6,9-12,22H,1-3,7-8H2,(H,21,23)
InChIKeyGEJXCPYXUHYAII-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.02
Rot. Bonds5

About 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide

3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide (PubChem CID 55353390) has the molecular formula C18H19F2N3O4S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide
PubChem CID55353390
Molecular FormulaC18H19F2N3O4S2
Molecular Weight443.50 g/mol
Exact Mass443.08
IUPAC Name3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(NC1=NCCCCC1)c1cccc(NS(=O)(=O)c2cc(F)cc(F)c2)c1
InChIInChI=1S/C18H19F2N3O4S2/c19-13-9-14(20)11-17(10-13)29(26,27)22-15-5-4-6-16(12-15)28(24,25)23-18-7-2-1-3-8-21-18/h4-6,9-12,22H,1-3,7-8H2,(H,21,23)
InChIKeyGEJXCPYXUHYAII-UHFFFAOYSA-N
XLogP3.02
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 24656291
2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 36887209
7-fluoro-2,3-dimethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoxaline-5-carboxamide
CID 55883807
N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553917
3-[[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]sulfamoyl]benzenesulfonyl fluoride
CID 166405966
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
2-(2,6-dichlorophenyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55338256
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55412859
2-[(4-methylphenyl)methylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 4597074
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide
CID 3500125
2-(phenylcarbamoylamino)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24583595

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide?
The IUPAC name of 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide (CID 55353390) is 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide is O=S(=O)(NC1=NCCCCC1)c1cccc(NS(=O)(=O)c2cc(F)cc(F)c2)c1.
What is the InChIKey of 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide?
The InChIKey is GEJXCPYXUHYAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S2/c19-13-9-14(20)11-17(10-13)29(26,27)22-15-5-4-6-16(12-15)28(24,25)23-18-7-2-1-3-8-21-18/h4-6,9-12,22H,1-3,7-8H2,(H,21,23).
What are the key properties of 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide?
3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide has a molecular weight of 443.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 55353390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).