propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C19H31N3O5S — CID 34350841

IUPACpropan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)CC1
InChIInChI=1S/C19H31N3O5S/c1-6-11-28(25,26)21-15-7-9-22(10-8-15)18(23)17-13(4)16(14(5)20-17)19(24)27-12(2)3/h12,15,20-21H,6-11H2,1-5H3
InChIKeyVVFREZCTPRZEFT-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.13
Rot. Bonds7

About propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 34350841) has the molecular formula C19H31N3O5S and a molecular weight of 413.54 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID34350841
Molecular FormulaC19H31N3O5S
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Namepropan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)CC1
InChIInChI=1S/C19H31N3O5S/c1-6-11-28(25,26)21-15-7-9-22(10-8-15)18(23)17-13(4)16(14(5)20-17)19(24)27-12(2)3/h12,15,20-21H,6-11H2,1-5H3
InChIKeyVVFREZCTPRZEFT-UHFFFAOYSA-N
XLogP2.13
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
propan-2-yl 5-(4-cyclopentylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 134020604
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
propan-2-yl 2,4-dimethyl-5-[(3S)-3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 93065634
propan-2-yl 5-[(3R)-3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065629
propan-2-yl 5-[(3S)-3-(cyclohexylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065640
methyl 2,4-dimethyl-5-[4-(2-methylpropoxy)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 87042325
ethyl 5-[4-[(2S)-1-[2-(azepan-1-yl)ethylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871417
propan-2-yl 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9489487

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 34350841) is propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCCS(=O)(=O)NC1CCN(C(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)CC1.
What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VVFREZCTPRZEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O5S/c1-6-11-28(25,26)21-15-7-9-22(10-8-15)18(23)17-13(4)16(14(5)20-17)19(24)27-12(2)3/h12,15,20-21H,6-11H2,1-5H3.
What are the key properties of propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 34350841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).