N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride

C18H27ClN2O3S — CID 119789944

IUPACN-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(CS(=O)C2CCCCC2)c1)C1CC(O)CN1
InChIInChI=1S/C18H26N2O3S.ClH/c21-15-10-17(19-11-15)18(22)20-14-6-4-5-13(9-14)12-24(23)16-7-2-1-3-8-16;/h4-6,9,15-17,19,21H,1-3,7-8,10-12H2,(H,20,22);1H
InChIKeyVSHRMXHXZBJOMP-UHFFFAOYSA-N
MW386.95 g/mol
LogP2.35
Rot. Bonds5

About N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride

N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119789944) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
PubChem CID119789944
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC NameN-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(Nc1cccc(CS(=O)C2CCCCC2)c1)C1CC(O)CN1
InChIInChI=1S/C18H26N2O3S.ClH/c21-15-10-17(19-11-15)18(22)20-14-6-4-5-13(9-14)12-24(23)16-7-2-1-3-8-16;/h4-6,9,15-17,19,21H,1-3,7-8,10-12H2,(H,20,22);1H
InChIKeyVSHRMXHXZBJOMP-UHFFFAOYSA-N
XLogP2.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(cyclohexylsulfinylmethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119789972
N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-4-carboxamide
CID 119327208
N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119327223
4-hydroxy-N-[3-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119852977
N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
CID 166405123
N-[3-(benzylsulfinylmethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119327157
N-[3-(azepan-1-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119892146
N-(3-bromophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120817
4-hydroxy-N-(3-iodophenyl)pyrrolidine-2-carboxamide
CID 43124625
4-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]butanamide
CID 119327228
4-hydroxy-N-(3-pyrrolidin-1-ylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 119857481
4-hydroxy-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119670498

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride (CID 119789944) is N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(Nc1cccc(CS(=O)C2CCCCC2)c1)C1CC(O)CN1.
What is the InChIKey of N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is VSHRMXHXZBJOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S.ClH/c21-15-10-17(19-11-15)18(22)20-14-6-4-5-13(9-14)12-24(23)16-7-2-1-3-8-16;/h4-6,9,15-17,19,21H,1-3,7-8,10-12H2,(H,20,22);1H.
What are the key properties of N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride?
N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119789944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).