3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide

C17H17ClN2O2S — CID 33094692

IUPAC3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)CSCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN2O2S/c18-15-6-4-12(5-7-15)10-23-11-16(21)20-9-13-2-1-3-14(8-13)17(19)22/h1-8H,9-11H2,(H2,19,22)(H,20,21)
InChIKeyQWLFYNMTWZGFIN-UHFFFAOYSA-N
MW348.86 g/mol
LogP2.99
Rot. Bonds7

About 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide

3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide (PubChem CID 33094692) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide
PubChem CID33094692
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNC(=O)CSCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN2O2S/c18-15-6-4-12(5-7-15)10-23-11-16(21)20-9-13-2-1-3-14(8-13)17(19)22/h1-8H,9-11H2,(H2,19,22)(H,20,21)
InChIKeyQWLFYNMTWZGFIN-UHFFFAOYSA-N
XLogP2.99
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 880125
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CID 61274334
3-[[(2-chloroacetyl)amino]methyl]benzamide
CID 61251496
N-[(3-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309839
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
3-[[2-(benzylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804307
3-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]-N-phenylbenzamide
CID 46466168
3-[(propanoylamino)methyl]benzamide
CID 32636451
3-[(carbamoylamino)methyl]benzamide
CID 166184789
N-[(3,4-dichlorophenyl)methyl]-2-[(3-fluorophenyl)methylsulfanyl]acetamide
CID 3379552
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-chloroprop-2-enyl)acetamide
CID 115637013
N-[(3-carbamoylphenyl)methyl]-2-[(4-chlorophenyl)methoxy]benzamide
CID 32636544

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide (CID 33094692) is 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide is NC(=O)c1cccc(CNC(=O)CSCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide?
The InChIKey is QWLFYNMTWZGFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c18-15-6-4-12(5-7-15)10-23-11-16(21)20-9-13-2-1-3-14(8-13)17(19)22/h1-8H,9-11H2,(H2,19,22)(H,20,21).
What are the key properties of 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide?
3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide has a molecular weight of 348.86 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]benzamide is sourced from PubChem (CID 33094692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).