(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride

C17H29ClN2O4S — CID 119753772

IUPAC(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C17H28N2O4S.ClH/c1-13(2)11-16(18)17(20)19(3)9-6-10-23-14-7-5-8-15(12-14)24(4,21)22;/h5,7-8,12-13,16H,6,9-11,18H2,1-4H3;1H/t16-;/m0./s1
InChIKeyXFHPMXBRILPTIS-NTISSMGPSA-N
MW392.95 g/mol
LogP2.11
Rot. Bonds9

About (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride

(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride (PubChem CID 119753772) has the molecular formula C17H29ClN2O4S and a molecular weight of 392.95 g/mol. Its IUPAC name is (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
PubChem CID119753772
Molecular FormulaC17H29ClN2O4S
Molecular Weight392.95 g/mol
Exact Mass392.15
IUPAC Name(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C17H28N2O4S.ClH/c1-13(2)11-16(18)17(20)19(3)9-6-10-23-14-7-5-8-15(12-14)24(4,21)22;/h5,7-8,12-13,16H,6,9-11,18H2,1-4H3;1H/t16-;/m0./s1
InChIKeyXFHPMXBRILPTIS-NTISSMGPSA-N
XLogP2.11
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306134
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
CID 49009562
(2S)-2-amino-N-[2-(3-chlorophenoxy)ethyl]-N,4-dimethylpentanamide
CID 61165412
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-3-phenylpropanamide
CID 119950695
2-amino-N-methyl-4-methylsulfonyl-N-(3-phenoxypropyl)butanamide;hydrochloride
CID 119956686
(2S)-2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306168
2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride
CID 119753730
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119306190
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119753734
N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119306128
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119753738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride (CID 119753772) is (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride?
The InChIKey is XFHPMXBRILPTIS-NTISSMGPSA-N. The full InChI is InChI=1S/C17H28N2O4S.ClH/c1-13(2)11-16(18)17(20)19(3)9-6-10-23-14-7-5-8-15(12-14)24(4,21)22;/h5,7-8,12-13,16H,6,9-11,18H2,1-4H3;1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride?
(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride has a molecular weight of 392.95 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride is sourced from PubChem (CID 119753772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).