methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride

C16H27ClN2O4S — CID 119985415

IUPACmethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)(CN)CC(C)C)ccc1C.Cl
InChIInChI=1S/C16H26N2O4S.ClH/c1-11(2)9-16(4,10-17)18-23(20,21)13-7-6-12(3)14(8-13)15(19)22-5;/h6-8,11,18H,9-10,17H2,1-5H3;1H
InChIKeyDVUNSWHWVDEIGT-UHFFFAOYSA-N
MW378.92 g/mol
LogP2.25
Rot. Bonds7

About methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride

methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride (PubChem CID 119985415) has the molecular formula C16H27ClN2O4S and a molecular weight of 378.92 g/mol. Its IUPAC name is methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride
PubChem CID119985415
Molecular FormulaC16H27ClN2O4S
Molecular Weight378.92 g/mol
Exact Mass378.14
IUPAC Namemethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)NC(C)(CN)CC(C)C)ccc1C.Cl
InChIInChI=1S/C16H26N2O4S.ClH/c1-11(2)9-16(4,10-17)18-23(20,21)13-7-6-12(3)14(8-13)15(19)22-5;/h6-8,11,18H,9-10,17H2,1-5H3;1H
InChIKeyDVUNSWHWVDEIGT-UHFFFAOYSA-N
XLogP2.25
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.92
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzamide
CID 119985275
dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
CID 119985198
5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methoxybenzamide
CID 119984979
methyl 2-methyl-5-(2,4,4-trimethylpentan-2-ylsulfamoyl)benzoate
CID 100544706
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 115309909
methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]furan-2-carboxylate;hydrochloride
CID 119985233
N-(1-amino-2,4-dimethylpentan-2-yl)benzenesulfonamide;hydrochloride
CID 84591010
3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzamide
CID 119984985
methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate
CID 119985420
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 119985221
methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate
CID 133265218

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride?
The IUPAC name of methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride (CID 119985415) is methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride is COC(=O)c1cc(S(=O)(=O)NC(C)(CN)CC(C)C)ccc1C.Cl.
What is the InChIKey of methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride?
The InChIKey is DVUNSWHWVDEIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S.ClH/c1-11(2)9-16(4,10-17)18-23(20,21)13-7-6-12(3)14(8-13)15(19)22-5;/h6-8,11,18H,9-10,17H2,1-5H3;1H.
What are the key properties of methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride?
methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride has a molecular weight of 378.92 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride is sourced from PubChem (CID 119985415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).