3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide

C16H22ClNO2S — CID 97028633

IUPAC3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)NC[C@@]1(O)CCSC1
InChIInChI=1S/C16H22ClNO2S/c1-15(2,9-12-4-3-5-13(17)8-12)14(19)18-10-16(20)6-7-21-11-16/h3-5,8,20H,6-7,9-11H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyOIUIBRALBCHAAH-INIZCTEOSA-N
MW327.88 g/mol
LogP2.89
Rot. Bonds5

About 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide

3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 97028633) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide
PubChem CID97028633
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)NC[C@@]1(O)CCSC1
InChIInChI=1S/C16H22ClNO2S/c1-15(2,9-12-4-3-5-13(17)8-12)14(19)18-10-16(20)6-7-21-11-16/h3-5,8,20H,6-7,9-11H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyOIUIBRALBCHAAH-INIZCTEOSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
3-(3-chlorophenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2,2-dimethylpropanamide
CID 120888763
N-[2-(4-aminophenyl)ethyl]-3-(3-chlorophenyl)-2,2-dimethylpropanamide;hydrochloride
CID 119547992
3-(3-chlorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropanamide
CID 111975796
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618293
6-chloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 111596999
3-(3-chlorophenyl)-1-(4-hydroxy-4-propylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 126801904
2-amino-N-[3-(3-chlorophenyl)-2,2-dimethylpropyl]acetamide
CID 119339868
3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid
CID 119347933
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide (CID 97028633) is 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide is CC(C)(Cc1cccc(Cl)c1)C(=O)NC[C@@]1(O)CCSC1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is OIUIBRALBCHAAH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-15(2,9-12-4-3-5-13(17)8-12)14(19)18-10-16(20)6-7-21-11-16/h3-5,8,20H,6-7,9-11H2,1-2H3,(H,18,19)/t16-/m0/s1.
What are the key properties of 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide?
3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 327.88 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 97028633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).