4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride

C12H18Cl2N2O2S — CID 119327327

IUPAC4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride
SMILESCS(=O)Cc1cc(NC(=O)CCCN)ccc1Cl.Cl
InChIInChI=1S/C12H17ClN2O2S.ClH/c1-18(17)8-9-7-10(4-5-11(9)13)15-12(16)3-2-6-14;/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16);1H
InChIKeyHEYWRKISDCRMJW-UHFFFAOYSA-N
MW325.26 g/mol
LogP2.32
Rot. Bonds6

About 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride

4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride (PubChem CID 119327327) has the molecular formula C12H18Cl2N2O2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride
PubChem CID119327327
Molecular FormulaC12H18Cl2N2O2S
Molecular Weight325.26 g/mol
Exact Mass324.05
IUPAC Name4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride
SMILESCS(=O)Cc1cc(NC(=O)CCCN)ccc1Cl.Cl
InChIInChI=1S/C12H17ClN2O2S.ClH/c1-18(17)8-9-7-10(4-5-11(9)13)15-12(16)3-2-6-14;/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16);1H
InChIKeyHEYWRKISDCRMJW-UHFFFAOYSA-N
XLogP2.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 119790101
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4-amino-N-(3-bromo-4-chlorophenyl)butanamide;hydrochloride
CID 119322335
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CID 119280748
2-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-methylpentanamide;hydrochloride
CID 119790140
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111520506
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
4-amino-N-(3-chloro-4-fluorophenyl)butanamide
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5-(6-aminohexanoylamino)-2-chlorobenzamide
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4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride (CID 119327327) is 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride is CS(=O)Cc1cc(NC(=O)CCCN)ccc1Cl.Cl.
What is the InChIKey of 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride?
The InChIKey is HEYWRKISDCRMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S.ClH/c1-18(17)8-9-7-10(4-5-11(9)13)15-12(16)3-2-6-14;/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16);1H.
What are the key properties of 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride?
4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride has a molecular weight of 325.26 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119327327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).