N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide

C22H29N3O6S2 — CID 3963997

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H29N3O6S2/c1-24(2)32(27,28)18-10-8-17(9-11-18)22(26)23-20-16-19(12-13-21(20)31-3)33(29,30)25-14-6-4-5-7-15-25/h8-13,16H,4-7,14-15H2,1-3H3,(H,23,26)
InChIKeyQRGSAIBERDIFHW-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.76
Rot. Bonds7

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 3963997) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID3963997
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C22H29N3O6S2/c1-24(2)32(27,28)18-10-8-17(9-11-18)22(26)23-20-16-19(12-13-21(20)31-3)33(29,30)25-14-6-4-5-7-15-25/h8-13,16H,4-7,14-15H2,1-3H3,(H,23,26)
InChIKeyQRGSAIBERDIFHW-UHFFFAOYSA-N
XLogP2.76
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 43876196
4-(dimethylsulfamoyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4852363
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
3-(dimethylamino)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 7892910
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 5187446
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 4849595
4-(difluoromethoxy)-3-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26065662
3-(dimethylsulfamoyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 5029544
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 25439136
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4846894

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide (CID 3963997) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is QRGSAIBERDIFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-24(2)32(27,28)18-10-8-17(9-11-18)22(26)23-20-16-19(12-13-21(20)31-3)33(29,30)25-14-6-4-5-7-15-25/h8-13,16H,4-7,14-15H2,1-3H3,(H,23,26).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 495.62 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 3963997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).