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

C19H18ClF2N3O3S — CID 2107533

IUPAC2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H18ClF2N3O3S/c20-15-11-17(22)16(21)10-14(15)19(26)24-12-5-7-13(8-6-12)29(27,28)25-18-4-2-1-3-9-23-18/h5-8,10-11H,1-4,9H2,(H,23,25)(H,24,26)
InChIKeyAAPGUABPXVOKOB-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.12
Rot. Bonds4

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

2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (PubChem CID 2107533) has the molecular formula C19H18ClF2N3O3S and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
PubChem CID2107533
Molecular FormulaC19H18ClF2N3O3S
Molecular Weight441.89 g/mol
Exact Mass441.07
IUPAC Name2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H18ClF2N3O3S/c20-15-11-17(22)16(21)10-14(15)19(26)24-12-5-7-13(8-6-12)29(27,28)25-18-4-2-1-3-9-23-18/h5-8,10-11H,1-4,9H2,(H,23,25)(H,24,26)
InChIKeyAAPGUABPXVOKOB-UHFFFAOYSA-N
XLogP4.12
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
5-chloro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 9343844
2-(3,4-dichlorophenyl)-N-[4-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 17403515
2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 36887209
1-(2-fluorophenyl)-5-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 33495801
4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 9343848
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011323
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,4,5-trifluorobenzamide
CID 167860654
1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 9426498
2-(2-amino-2-oxoethoxy)-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 24524404
2-[methyl(methylsulfonyl)amino]-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55605712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (CID 2107533) is 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The InChIKey is AAPGUABPXVOKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O3S/c20-15-11-17(22)16(21)10-14(15)19(26)24-12-5-7-13(8-6-12)29(27,28)25-18-4-2-1-3-9-23-18/h5-8,10-11H,1-4,9H2,(H,23,25)(H,24,26).
What are the key properties of 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide has a molecular weight of 441.89 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 2107533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).