(2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride

C16H28ClN3O4S — CID 119736094

IUPAC(2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride
SMILESCOCCNS(=O)(=O)c1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1.Cl
InChIInChI=1S/C16H27N3O4S.ClH/c1-12(2)10-15(17)16(20)18-11-13-4-6-14(7-5-13)24(21,22)19-8-9-23-3;/h4-7,12,15,19H,8-11,17H2,1-3H3,(H,18,20);1H/t15-;/m0./s1
InChIKeyKGMSCUQFFPAEJY-RSAXXLAASA-N
MW393.94 g/mol
LogP1.02
Rot. Bonds10

About (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride (PubChem CID 119736094) has the molecular formula C16H28ClN3O4S and a molecular weight of 393.94 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride
PubChem CID119736094
Molecular FormulaC16H28ClN3O4S
Molecular Weight393.94 g/mol
Exact Mass393.15
IUPAC Name(2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride
SMILESCOCCNS(=O)(=O)c1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1.Cl
InChIInChI=1S/C16H27N3O4S.ClH/c1-12(2)10-15(17)16(20)18-11-13-4-6-14(7-5-13)24(21,22)19-8-9-23-3;/h4-7,12,15,19H,8-11,17H2,1-3H3,(H,18,20);1H/t15-;/m0./s1
InChIKeyKGMSCUQFFPAEJY-RSAXXLAASA-N
XLogP1.02
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride
CID 119736086
methyl N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 108735953
(2S)-2-amino-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-methylpentanamide
CID 119723292
3-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide;hydrochloride
CID 119296315
(2S)-2-amino-N-[2-(benzenesulfonamido)ethyl]-4-methylpentanamide;hydrochloride
CID 119704283
(2S)-2-amino-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4-methylpentanamide
CID 119735475
(2S)-2-amino-N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride
CID 119691062
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylbutanamide;hydrochloride
CID 120500865
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 108759067
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylbenzamide
CID 108758979
N-(1-amino-4-methylpentan-2-yl)-4-(2-methoxyethylsulfamoyl)benzamide;hydrochloride
CID 119586887
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride (CID 119736094) is (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride is COCCNS(=O)(=O)c1ccc(CNC(=O)[C@@H](N)CC(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride?
The InChIKey is KGMSCUQFFPAEJY-RSAXXLAASA-N. The full InChI is InChI=1S/C16H27N3O4S.ClH/c1-12(2)10-15(17)16(20)18-11-13-4-6-14(7-5-13)24(21,22)19-8-9-23-3;/h4-7,12,15,19H,8-11,17H2,1-3H3,(H,18,20);1H/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride has a molecular weight of 393.94 g/mol, XLogP of 1.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119736094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).