N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide

C21H27N3O5S — CID 53059518

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NCc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C21H27N3O5S/c1-13-6-8-24(9-7-13)30(26,27)20-14(2)19(23-15(20)3)21(25)22-11-16-4-5-17-18(10-16)29-12-28-17/h4-5,10,13,23H,6-9,11-12H2,1-3H3,(H,22,25)
InChIKeyAPUKFKDXPMYQOC-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.71
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 53059518) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
PubChem CID53059518
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NCc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C21H27N3O5S/c1-13-6-8-24(9-7-13)30(26,27)20-14(2)19(23-15(20)3)21(25)22-11-16-4-5-17-18(10-16)29-12-28-17/h4-5,10,13,23H,6-9,11-12H2,1-3H3,(H,22,25)
InChIKeyAPUKFKDXPMYQOC-UHFFFAOYSA-N
XLogP2.71
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide
CID 20859199
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364113
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 113204704
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4964306
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2506835
5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 22430582
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 53070922
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351757
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 56835731

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide (CID 53059518) is N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NCc2ccc3c(c2)OCO3)c(C)c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is APUKFKDXPMYQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-13-6-8-24(9-7-13)30(26,27)20-14(2)19(23-15(20)3)21(25)22-11-16-4-5-17-18(10-16)29-12-28-17/h4-5,10,13,23H,6-9,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 53059518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).