1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide

C22H35N3O3S — CID 95880409

IUPAC1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NC[C@H](C)CN3CCCC3)CC2)c1
InChIInChI=1S/C22H35N3O3S/c1-18-6-5-7-20(14-18)17-29(27,28)25-12-8-21(9-13-25)22(26)23-15-19(2)16-24-10-3-4-11-24/h5-7,14,19,21H,3-4,8-13,15-17H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyFKBMDOSCDSRNLH-IBGZPJMESA-N
MW421.61 g/mol
LogP2.38
Rot. Bonds8

About 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide

1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide (PubChem CID 95880409) has the molecular formula C22H35N3O3S and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide
PubChem CID95880409
Molecular FormulaC22H35N3O3S
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Name1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC(C(=O)NC[C@H](C)CN3CCCC3)CC2)c1
InChIInChI=1S/C22H35N3O3S/c1-18-6-5-7-20(14-18)17-29(27,28)25-12-8-21(9-13-25)22(26)23-15-19(2)16-24-10-3-4-11-24/h5-7,14,19,21H,3-4,8-13,15-17H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyFKBMDOSCDSRNLH-IBGZPJMESA-N
XLogP2.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977
1-benzylsulfonyl-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]piperidine-4-carboxamide
CID 55783485
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772307
1-[(3-chlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 99951535
N-(3-methyl-1-phenylbutyl)-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46772832
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 94617755
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331
1-[(2-fluorophenyl)methylsulfonyl]-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 28571919

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide (CID 95880409) is 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide is Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NC[C@H](C)CN3CCCC3)CC2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide?
The InChIKey is FKBMDOSCDSRNLH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N3O3S/c1-18-6-5-7-20(14-18)17-29(27,28)25-12-8-21(9-13-25)22(26)23-15-19(2)16-24-10-3-4-11-24/h5-7,14,19,21H,3-4,8-13,15-17H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide?
1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide has a molecular weight of 421.61 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methylsulfonyl]-N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 95880409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).