3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide

C10H12ClNO4S — CID 20688587

IUPAC3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide
SMILESCc1cc(NC(=O)CCCl)ccc1SOOO
InChIInChI=1S/C10H12ClNO4S/c1-7-6-8(12-10(13)4-5-11)2-3-9(7)17-16-15-14/h2-3,6,14H,4-5H2,1H3,(H,12,13)
InChIKeyKXTUFPDSTSRARG-UHFFFAOYSA-N
MW277.73 g/mol
LogP2.99
Rot. Bonds6

About 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide

3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide (PubChem CID 20688587) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide
PubChem CID20688587
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide
SMILESCc1cc(NC(=O)CCCl)ccc1SOOO
InChIInChI=1S/C10H12ClNO4S/c1-7-6-8(12-10(13)4-5-11)2-3-9(7)17-16-15-14/h2-3,6,14H,4-5H2,1H3,(H,12,13)
InChIKeyKXTUFPDSTSRARG-UHFFFAOYSA-N
XLogP2.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(3-hydroxy-4-methylphenyl)propanamide
CID 107701176
N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline
CID 20688404
3-chloro-N-[3-(propanoylamino)phenyl]propanamide
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N-(4-acetamido-3-chlorophenyl)-3-chloropropanamide
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4-chloro-N-(4-methoxy-3-methylphenyl)butanamide
CID 63308381
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115162345
3-chloro-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 43168007
3-chloro-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 43700582
3-chloro-N-(3-fluorophenyl)propanamide
CID 3555695
3-chloro-N-(3-methoxyphenyl)propanamide
CID 2785756
N-(4-acetamido-3-methylphenyl)-5-chloropentanamide
CID 43696544

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide (CID 20688587) is 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide is Cc1cc(NC(=O)CCCl)ccc1SOOO.
What is the InChIKey of 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide?
The InChIKey is KXTUFPDSTSRARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c1-7-6-8(12-10(13)4-5-11)2-3-9(7)17-16-15-14/h2-3,6,14H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide?
3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide has a molecular weight of 277.73 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 20688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).