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

C21H26N4O5S2 — CID 24645853

IUPAC4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C21H26N4O5S2/c1-25(2)32(29,30)18-12-10-16(11-13-18)21(26)23-17-7-6-8-19(15-17)31(27,28)24-20-9-4-3-5-14-22-20/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyMRBWDQLPJJOINQ-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.44
Rot. Bonds6

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

4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (PubChem CID 24645853) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
PubChem CID24645853
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1
InChIInChI=1S/C21H26N4O5S2/c1-25(2)32(29,30)18-12-10-16(11-13-18)21(26)23-17-7-6-8-19(15-17)31(27,28)24-20-9-4-3-5-14-22-20/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyMRBWDQLPJJOINQ-UHFFFAOYSA-N
XLogP2.44
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26856308
2,3-dimethyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoxaline-6-carboxamide
CID 24514431
4-(3,5-dimethylpyrazol-1-yl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 26184919
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 55577334
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 31528464
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 2324236
N-methyl-N-[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl]benzamide
CID 55573199
N-[3-(dimethylsulfamoyl)phenyl]-4-methylsulfonylbenzamide
CID 9093665
4-bromo-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3,5-dimethoxybenzamide
CID 17497520
2-chloro-6-fluoro-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 36887209
4-propan-2-yl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 9343848

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide (CID 24645853) is 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
The InChIKey is MRBWDQLPJJOINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-25(2)32(29,30)18-12-10-16(11-13-18)21(26)23-17-7-6-8-19(15-17)31(27,28)24-20-9-4-3-5-14-22-20/h6-8,10-13,15H,3-5,9,14H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide?
4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 24645853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).