4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide

C14H18ClNO2S — CID 96541178

IUPAC4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide
SMILESCOc1cc(Cl)ccc1C(=O)NC[C@]1(C)CCCS1
InChIInChI=1S/C14H18ClNO2S/c1-14(6-3-7-19-14)9-16-13(17)11-5-4-10(15)8-12(11)18-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyPIPGCWCBQXLEMU-AWEZNQCLSA-N
MW299.82 g/mol
LogP3.36
Rot. Bonds4

About 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide

4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide (PubChem CID 96541178) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide
PubChem CID96541178
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide
SMILESCOc1cc(Cl)ccc1C(=O)NC[C@]1(C)CCCS1
InChIInChI=1S/C14H18ClNO2S/c1-14(6-3-7-19-14)9-16-13(17)11-5-4-10(15)8-12(11)18-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyPIPGCWCBQXLEMU-AWEZNQCLSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80544557
1-[[(4-chloro-2-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449594
2-fluoro-4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113355644
2,4-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 103759085
4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
CID 107032909
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528718
4-chloro-N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2-methoxybenzamide
CID 91795547
2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methoxybenzamide
CID 107301442
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 107952902
2-chloro-N-[(2-methylthiolan-2-yl)methyl]quinoline-4-carboxamide
CID 80524297

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide (CID 96541178) is 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide is COc1cc(Cl)ccc1C(=O)NC[C@]1(C)CCCS1.
What is the InChIKey of 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide?
The InChIKey is PIPGCWCBQXLEMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-14(6-3-7-19-14)9-16-13(17)11-5-4-10(15)8-12(11)18-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)/t14-/m0/s1.
What are the key properties of 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide?
4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide has a molecular weight of 299.82 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide is sourced from PubChem (CID 96541178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).