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

C22H27N3O3S — CID 9343848

IUPAC4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESCC(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1
InChIInChI=1S/C22H27N3O3S/c1-16(2)17-7-9-18(10-8-17)22(26)24-19-11-13-20(14-12-19)29(27,28)25-21-6-4-3-5-15-23-21/h7-14,16H,3-6,15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAQRPPYGTBPPUKG-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.31
Rot. Bonds5

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

4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (PubChem CID 9343848) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
PubChem CID9343848
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESCC(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1
InChIInChI=1S/C22H27N3O3S/c1-16(2)17-7-9-18(10-8-17)22(26)24-19-11-13-20(14-12-19)29(27,28)25-21-6-4-3-5-15-23-21/h7-14,16H,3-6,15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAQRPPYGTBPPUKG-UHFFFAOYSA-N
XLogP4.31
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011323
1-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]pyrazole-4-carboxamide
CID 9426498
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-propan-2-ylbenzamide
CID 3628664
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 9343822
5-chloro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]thiophene-2-carboxamide
CID 9343844
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
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 9343886
4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-(4-propan-2-ylphenyl)benzamide
CID 109061783
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (CID 9343848) is 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is CC(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)NC3=NCCCCC3)cc2)cc1.
What is the InChIKey of 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The InChIKey is AQRPPYGTBPPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16(2)17-7-9-18(10-8-17)22(26)24-19-11-13-20(14-12-19)29(27,28)25-21-6-4-3-5-15-23-21/h7-14,16H,3-6,15H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 9343848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).