N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C18H21N3O5S — CID 18143608

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O5S/c1-12(13-4-5-16-17(8-13)26-11-25-16)20-18(22)15-9-14(10-19-15)27(23,24)21-6-2-3-7-21/h4-5,8-10,12,19H,2-3,6-7,11H2,1H3,(H,20,22)
InChIKeyZBTKSZGLQVNVBL-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.02
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 18143608) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID18143608
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O5S/c1-12(13-4-5-16-17(8-13)26-11-25-16)20-18(22)15-9-14(10-19-15)27(23,24)21-6-2-3-7-21/h4-5,8-10,12,19H,2-3,6-7,11H2,1H3,(H,20,22)
InChIKeyZBTKSZGLQVNVBL-UHFFFAOYSA-N
XLogP2.02
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 39995974
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 18143595
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18117974
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 133165214
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55500751
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603422
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 46513564
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]acetamide
CID 41194766
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18143629
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464667

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 18143608) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is CC(NC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is ZBTKSZGLQVNVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12(13-4-5-16-17(8-13)26-11-25-16)20-18(22)15-9-14(10-19-15)27(23,24)21-6-2-3-7-21/h4-5,8-10,12,19H,2-3,6-7,11H2,1H3,(H,20,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18143608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).