N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide

C21H24N2O5S — CID 71904754

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H24N2O5S/c1-15-6-8-17(13-20(15)29(25,26)23-10-4-2-3-5-11-23)22-21(24)16-7-9-18-19(12-16)28-14-27-18/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,22,24)
InChIKeyKCMHLZZOELZYDX-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.54
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71904754) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71904754
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H24N2O5S/c1-15-6-8-17(13-20(15)29(25,26)23-10-4-2-3-5-11-23)22-21(24)16-7-9-18-19(12-16)28-14-27-18/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,22,24)
InChIKeyKCMHLZZOELZYDX-UHFFFAOYSA-N
XLogP3.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 9390241
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
4-(dimethylamino)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 25443715
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3963878
2-(1,3-benzodioxol-5-yloxy)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 5195219
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
N-(1,3-benzodioxol-5-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8701185
N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 71904754) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KCMHLZZOELZYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-6-8-17(13-20(15)29(25,26)23-10-4-2-3-5-11-23)22-21(24)16-7-9-18-19(12-16)28-14-27-18/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,22,24).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71904754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).