3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide

C12H17ClN2OS — CID 119691377

IUPAC3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide
SMILESCC(N)CC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2OS/c1-9(14)8-12(16)15-6-7-17-11-4-2-10(13)3-5-11/h2-5,9H,6-8,14H2,1H3,(H,15,16)
InChIKeyLTVNNSIPECASQT-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.29
Rot. Bonds6

About 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide

3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide (PubChem CID 119691377) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide
PubChem CID119691377
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide
SMILESCC(N)CC(=O)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C12H17ClN2OS/c1-9(14)8-12(16)15-6-7-17-11-4-2-10(13)3-5-11/h2-5,9H,6-8,14H2,1H3,(H,15,16)
InChIKeyLTVNNSIPECASQT-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.29
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

4-amino-N-[2-(4-chlorophenyl)sulfanylethyl]pentanamide;hydrochloride
CID 120559309
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 2279323
N-[2-(4-chlorophenyl)sulfanylethyl]-3-piperidin-4-ylbutanamide
CID 119691371
N-[2-(4-chlorophenyl)sulfanylethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119691370
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethoxy)acetamide
CID 78808707
(2R)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259028
(2S)-2-acetamido-N-[2-(4-chlorophenyl)sulfanylethyl]-3-methylbutanamide
CID 9259022
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119691382
3-amino-N-(2-methylsulfanylethyl)butanamide
CID 63957777
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 112781367
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111454087

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide?
The IUPAC name of 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide (CID 119691377) is 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide.
What is the SMILES notation for 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide?
The canonical SMILES for 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide is CC(N)CC(=O)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide?
The InChIKey is LTVNNSIPECASQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-9(14)8-12(16)15-6-7-17-11-4-2-10(13)3-5-11/h2-5,9H,6-8,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide?
3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide has a molecular weight of 272.80 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-chlorophenyl)sulfanylethyl]butanamide is sourced from PubChem (CID 119691377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).