(2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide

C11H21ClF3N3O2S — CID 174246623

IUPAC(2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide
SMILES[H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)NCCCCl
InChIInChI=1S/C11H21ClF3N3O2S/c12-5-2-6-18-10(19)9(16)3-8-21(17,20)7-1-4-11(13,14)15/h9,17H,1-8,16H2,(H,18,19)/t9-,21?/m0/s1
InChIKeyNILDDEYBEVGYNB-BZEUWDEWSA-N
MW351.82 g/mol
LogP1.84
Rot. Bonds10

About (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide

(2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide (PubChem CID 174246623) has the molecular formula C11H21ClF3N3O2S and a molecular weight of 351.82 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide
PubChem CID174246623
Molecular FormulaC11H21ClF3N3O2S
Molecular Weight351.82 g/mol
Exact Mass351.10
IUPAC Name(2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide
SMILES[H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)NCCCCl
InChIInChI=1S/C11H21ClF3N3O2S/c12-5-2-6-18-10(19)9(16)3-8-21(17,20)7-1-4-11(13,14)15/h9,17H,1-8,16H2,(H,18,19)/t9-,21?/m0/s1
InChIKeyNILDDEYBEVGYNB-BZEUWDEWSA-N
XLogP1.84
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide (CID 174246623) is (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide is [H]N=S(=O)(CCCC(F)(F)F)CC[C@H](N)C(=O)NCCCCl.
What is the InChIKey of (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide?
The InChIKey is NILDDEYBEVGYNB-BZEUWDEWSA-N. The full InChI is InChI=1S/C11H21ClF3N3O2S/c12-5-2-6-18-10(19)9(16)3-8-21(17,20)7-1-4-11(13,14)15/h9,17H,1-8,16H2,(H,18,19)/t9-,21?/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide?
(2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide has a molecular weight of 351.82 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-chloropropyl)-4-(4,4,4-trifluorobutylsulfonimidoyl)butanamide is sourced from PubChem (CID 174246623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).