3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide

C12H17ClN2O2S — CID 102665106

IUPAC3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
SMILESCS(=O)CCCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-18(17)6-2-5-15-8-10-4-3-9(12(14)16)7-11(10)13/h3-4,7,15H,2,5-6,8H2,1H3,(H2,14,16)
InChIKeySLRXZLHJXPKJCC-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.30
Rot. Bonds7

About 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide

3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide (PubChem CID 102665106) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
PubChem CID102665106
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
SMILESCS(=O)CCCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-18(17)6-2-5-15-8-10-4-3-9(12(14)16)7-11(10)13/h3-4,7,15H,2,5-6,8H2,1H3,(H2,14,16)
InChIKeySLRXZLHJXPKJCC-UHFFFAOYSA-N
XLogP1.30
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115654144
3-chloro-4-[(3-propoxypropylamino)methyl]benzamide
CID 102664947
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
CID 102664571
3-chloro-4-[(2-phenylpropylamino)methyl]benzamide
CID 102665041
3-chloro-4-[[2-(2-methylpropoxy)ethylamino]methyl]benzamide
CID 102665152
4-[(2-bromoprop-2-enylamino)methyl]-3-chlorobenzamide
CID 102665063
3-chloro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzamide
CID 102665048
3-chloro-4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 102663922
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205
3-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzamide
CID 106010810

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide (CID 102665106) is 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide is CS(=O)CCCNCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide?
The InChIKey is SLRXZLHJXPKJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-18(17)6-2-5-15-8-10-4-3-9(12(14)16)7-11(10)13/h3-4,7,15H,2,5-6,8H2,1H3,(H2,14,16).
What are the key properties of 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide?
3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide has a molecular weight of 288.80 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide is sourced from PubChem (CID 102665106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).