N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide

C17H26N2O2S — CID 119327256

IUPACN-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)C2CCCNC2)c1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)22(21)12-13-6-4-8-15(10-13)19-16(20)14-7-5-9-18-11-14/h4,6,8,10,14,18H,5,7,9,11-12H2,1-3H3,(H,19,20)
InChIKeyZLHPZGLBCFIVQQ-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.67
Rot. Bonds4

About N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide

N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide (PubChem CID 119327256) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide
PubChem CID119327256
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide
SMILESCC(C)(C)S(=O)Cc1cccc(NC(=O)C2CCCNC2)c1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)22(21)12-13-6-4-8-15(10-13)19-16(20)14-7-5-9-18-11-14/h4,6,8,10,14,18H,5,7,9,11-12H2,1-3H3,(H,19,20)
InChIKeyZLHPZGLBCFIVQQ-UHFFFAOYSA-N
XLogP2.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(methylsulfinylmethyl)phenyl]piperidine-3-carboxamide
CID 119327480
N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119327223
(3R)-N-[3-[(dimethylamino)methyl]phenyl]piperidine-3-carboxamide
CID 81123295
(3S)-N-[3-(methoxymethyl)phenyl]piperidine-3-carboxamide
CID 81123662
N-[3-(tert-butylsulfinylmethyl)phenyl]morpholine-2-carboxamide
CID 119790021
N-[3-(cyclohexylsulfinylmethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119789972
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119282363
N-[3-(2-methoxyethylsulfinylmethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119790066
N-[3-(propan-2-yloxymethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119306298
methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318862
N-[3-(benzenesulfonylmethyl)phenyl]piperidine-3-carboxamide
CID 119320769
N-[3-(diethylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 63005422

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide (CID 119327256) is N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide is CC(C)(C)S(=O)Cc1cccc(NC(=O)C2CCCNC2)c1.
What is the InChIKey of N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is ZLHPZGLBCFIVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)22(21)12-13-6-4-8-15(10-13)19-16(20)14-7-5-9-18-11-14/h4,6,8,10,14,18H,5,7,9,11-12H2,1-3H3,(H,19,20).
What are the key properties of N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide?
N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 119327256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).