3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide

C22H26N2O5S — CID 17473344

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O5S/c25-22(23-18-8-11-20-21(15-18)29-16-28-20)12-7-17-5-9-19(10-6-17)30(26,27)24-13-3-1-2-4-14-24/h5-6,8-11,15H,1-4,7,12-14,16H2,(H,23,25)
InChIKeyVDLJDXRBJCDFHA-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.55
Rot. Bonds6

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide

3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 17473344) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID17473344
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H26N2O5S/c25-22(23-18-8-11-20-21(15-18)29-16-28-20)12-7-17-5-9-19(10-6-17)30(26,27)24-13-3-1-2-4-14-24/h5-6,8-11,15H,1-4,7,12-14,16H2,(H,23,25)
InChIKeyVDLJDXRBJCDFHA-UHFFFAOYSA-N
XLogP3.55
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27863741
3-(4-aminophenyl)-N-(1,3-benzodioxol-5-yl)propanamide
CID 28713210
N-(1,3-benzodioxol-5-yl)-3-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 2200896
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(2-oxochromen-6-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55978174
N-(3-acetylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9244621
N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064059
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1248006

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide (CID 17473344) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide is O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is VDLJDXRBJCDFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-22(23-18-8-11-20-21(15-18)29-16-28-20)12-7-17-5-9-19(10-6-17)30(26,27)24-13-3-1-2-4-14-24/h5-6,8-11,15H,1-4,7,12-14,16H2,(H,23,25).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide?
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 430.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 17473344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).