2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride

C18H29ClN2O4S — CID 119957019

IUPAC2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1cccc(COC2CCCCC2)c1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-25(22,23)11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-24-16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H
InChIKeyKFIOQGYWKFBILC-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.66
Rot. Bonds8

About 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride

2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride (PubChem CID 119957019) has the molecular formula C18H29ClN2O4S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride
PubChem CID119957019
Molecular FormulaC18H29ClN2O4S
Molecular Weight404.96 g/mol
Exact Mass404.15
IUPAC Name2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1cccc(COC2CCCCC2)c1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-25(22,23)11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-24-16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H
InChIKeyKFIOQGYWKFBILC-UHFFFAOYSA-N
XLogP2.66
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide
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N-[3-(cyclohexyloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
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2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide
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4-amino-N-[3-(cyclohexyloxymethyl)phenyl]butanamide;hydrochloride
CID 119306262
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
CID 43124627
(2S)-2-amino-N-[4-(cyclopentyloxymethyl)phenyl]propanamide
CID 119330095
N-[3-(cyclohexyloxymethyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119306246
4-amino-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]pentanamide;hydrochloride
CID 120561478
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119329256
(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119756858

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride (CID 119957019) is 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride is CS(=O)(=O)CCC(N)C(=O)Nc1cccc(COC2CCCCC2)c1.Cl.
What is the InChIKey of 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride?
The InChIKey is KFIOQGYWKFBILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S.ClH/c1-25(22,23)11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-24-16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H.
What are the key properties of 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride?
2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 119957019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).