propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate

C21H28N4O4S — CID 137469761

IUPACpropan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(NS(C)(=O)=O)C1Cc1cccc(-c2ncccn2)c1
InChIInChI=1S/C21H28N4O4S/c1-15(2)29-21(26)25-12-5-9-18(24-30(3,27)28)19(25)14-16-7-4-8-17(13-16)20-22-10-6-11-23-20/h4,6-8,10-11,13,15,18-19,24H,5,9,12,14H2,1-3H3
InChIKeyPUUKTGAMNQKIPO-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.61
Rot. Bonds6

About propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate

propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 137469761) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate
PubChem CID137469761
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Namepropan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(NS(C)(=O)=O)C1Cc1cccc(-c2ncccn2)c1
InChIInChI=1S/C21H28N4O4S/c1-15(2)29-21(26)25-12-5-9-18(24-30(3,27)28)19(25)14-16-7-4-8-17(13-16)20-22-10-6-11-23-20/h4,6-8,10-11,13,15,18-19,24H,5,9,12,14H2,1-3H3
InChIKeyPUUKTGAMNQKIPO-UHFFFAOYSA-N
XLogP2.61
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-(naphthalen-2-ylmethyl)piperidine-1-carboxylate
CID 137461538
methyl (2R,3R)-3-(methanesulfonamido)-2-[(3-pyridin-4-ylphenyl)methyl]piperidine-1-carboxylate
CID 137461805
2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461277
methyl 3-(methanesulfonamido)-2-[[3-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 137461118
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
3-(methanesulfonamido)-N,N-dimethyl-2-[(3-phenylphenyl)methyl]piperidine-1-carboxamide
CID 137461539
propan-2-yl (2R,3R)-3-(methanesulfonamido)-2-[(6-propan-2-yl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 137461992
propan-2-yl (2R,3R)-2-[(6-bromo-2-pyridinyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137461196
2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462199
cyclopropylmethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461385
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate (CID 137469761) is propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCCC(NS(C)(=O)=O)C1Cc1cccc(-c2ncccn2)c1.
What is the InChIKey of propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is PUUKTGAMNQKIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-15(2)29-21(26)25-12-5-9-18(24-30(3,27)28)19(25)14-16-7-4-8-17(13-16)20-22-10-6-11-23-20/h4,6-8,10-11,13,15,18-19,24H,5,9,12,14H2,1-3H3.
What are the key properties of propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate?
propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(methanesulfonamido)-2-[(3-pyrimidin-2-ylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137469761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).