N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

C23H28N2O5S — CID 27863741

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-24(16-19-7-11-21-22(15-19)30-17-29-21)23(26)12-8-18-5-9-20(10-6-18)31(27,28)25-13-3-2-4-14-25/h5-7,9-11,15H,2-4,8,12-14,16-17H2,1H3
InChIKeyMSDRSUKOOUHODQ-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.18
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 27863741) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID27863741
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-24(16-19-7-11-21-22(15-19)30-17-29-21)23(26)12-8-18-5-9-20(10-6-18)31(27,28)25-13-3-2-4-14-25/h5-7,9-11,15H,2-4,8,12-14,16-17H2,1H3
InChIKeyMSDRSUKOOUHODQ-UHFFFAOYSA-N
XLogP3.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 25325137
N-methyl-N-(naphthalen-2-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 43024933
N-[(3-chlorophenyl)methyl]-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 27795278
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 31843584
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(2,4-difluorophenyl)methyl]-N-methylpropanamide
CID 24660737
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149730
N-cyclopropyl-4-[[methyl-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]amino]methyl]benzamide
CID 38390372
1,3-benzodioxol-5-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7377152
N-benzyl-N-methyl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51147794
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide (CID 27863741) is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide is CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is MSDRSUKOOUHODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-24(16-19-7-11-21-22(15-19)30-17-29-21)23(26)12-8-18-5-9-20(10-6-18)31(27,28)25-13-3-2-4-14-25/h5-7,9-11,15H,2-4,8,12-14,16-17H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 444.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 27863741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).