4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide

C11H15ClN2OS — CID 63891216

IUPAC4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
SMILESCNC(=O)CCCSc1c(N)cccc1Cl
InChIInChI=1S/C11H15ClN2OS/c1-14-10(15)6-3-7-16-11-8(12)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,14,15)
InChIKeyXFJMZFUILNBSNE-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.54
Rot. Bonds5

About 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide

4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide (PubChem CID 63891216) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound Name4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
PubChem CID63891216
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide
SMILESCNC(=O)CCCSc1c(N)cccc1Cl
InChIInChI=1S/C11H15ClN2OS/c1-14-10(15)6-3-7-16-11-8(12)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,14,15)
InChIKeyXFJMZFUILNBSNE-UHFFFAOYSA-N
XLogP2.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-6-chlorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43304529
2-(2-amino-6-chlorophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 43304715
4-(2-amino-6-chlorophenyl)sulfonyl-N-methylbutanamide
CID 81182283
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 43304981
4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43304528
4-(4-aminophenyl)sulfanyl-N-methylbutanamide
CID 63890787
3-chloro-2-[2-(4-methylphenyl)sulfanylethylsulfanyl]aniline
CID 43304710
3-chloro-2-(3-phenylpropylsulfanyl)aniline
CID 43304466
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
CID 43807883
2-(2-amino-6-chlorophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 43304961
2-(2-amino-6-chlorophenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 43304793

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide (CID 63891216) is 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide is CNC(=O)CCCSc1c(N)cccc1Cl.
What is the InChIKey of 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide?
The InChIKey is XFJMZFUILNBSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-14-10(15)6-3-7-16-11-8(12)4-2-5-9(11)13/h2,4-5H,3,6-7,13H2,1H3,(H,14,15).
What are the key properties of 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide?
4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide has a molecular weight of 258.77 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-chlorophenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 63891216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).