5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide

C22H26N2O5S — CID 28590362

IUPAC5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O5S/c1-16-6-8-18(30(26,27)24-10-4-2-3-5-11-24)15-19(16)22(25)23-17-7-9-20-21(14-17)29-13-12-28-20/h6-9,14-15H,2-5,10-13H2,1H3,(H,23,25)
InChIKeyMNUDAWNHWMQEQF-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.58
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide (PubChem CID 28590362) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
PubChem CID28590362
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O5S/c1-16-6-8-18(30(26,27)24-10-4-2-3-5-11-24)15-19(16)22(25)23-17-7-9-20-21(14-17)29-13-12-28-20/h6-9,14-15H,2-5,10-13H2,1H3,(H,23,25)
InChIKeyMNUDAWNHWMQEQF-UHFFFAOYSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8701185
2-methyl-5-piperidin-1-ylsulfonyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280447
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2704625
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 133165214
N-(4-iodophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26638354
N-(3,5-difluorophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27906905
2-methyl-N-(4-morpholin-4-ylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 2111262
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
CID 53281671
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide (CID 28590362) is 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide?
The InChIKey is MNUDAWNHWMQEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-6-8-18(30(26,27)24-10-4-2-3-5-11-24)15-19(16)22(25)23-17-7-9-20-21(14-17)29-13-12-28-20/h6-9,14-15H,2-5,10-13H2,1H3,(H,23,25).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide has a molecular weight of 430.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide is sourced from PubChem (CID 28590362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).