4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide

C13H16ClNO3S — CID 107771216

IUPAC4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
SMILESCC(O)C(C)SCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-8(16)9(2)19-7-12(17)15-13(18)10-3-5-11(14)6-4-10/h3-6,8-9,16H,7H2,1-2H3,(H,15,17,18)
InChIKeyMBCQIMSAASPBAV-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.10
Rot. Bonds5

About 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide

4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide (PubChem CID 107771216) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
PubChem CID107771216
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
SMILESCC(O)C(C)SCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-8(16)9(2)19-7-12(17)15-13(18)10-3-5-11(14)6-4-10/h3-6,8-9,16H,7H2,1-2H3,(H,15,17,18)
InChIKeyMBCQIMSAASPBAV-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66139273
methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 66115353
3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091583
N-(5-chloro-2-methoxyphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705878
N-acetyl-4-chlorobenzamide
CID 11735747
2-(3-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 103705550
3-(2-benzamido-2-oxoethyl)sulfanylbutanoic acid
CID 66138071
N-[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]-4-chlorobenzamide
CID 43299698
N-(2,6-dichloro-3-methylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705546
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031853

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide (CID 107771216) is 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide is CC(O)C(C)SCC(=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
The InChIKey is MBCQIMSAASPBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-8(16)9(2)19-7-12(17)15-13(18)10-3-5-11(14)6-4-10/h3-6,8-9,16H,7H2,1-2H3,(H,15,17,18).
What are the key properties of 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide?
4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide has a molecular weight of 301.80 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide is sourced from PubChem (CID 107771216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).