methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate

C14H21ClN2O4S — CID 119983276

IUPACmethyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(CN)CC(C)C)c(Cl)c1
InChIInChI=1S/C14H21ClN2O4S/c1-9(2)6-11(8-16)17-22(19,20)13-5-4-10(7-12(13)15)14(18)21-3/h4-5,7,9,11,17H,6,8,16H2,1-3H3
InChIKeyHZZAKRFGHOOOSF-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.78
Rot. Bonds7

About methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate

methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate (PubChem CID 119983276) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate
PubChem CID119983276
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(CN)CC(C)C)c(Cl)c1
InChIInChI=1S/C14H21ClN2O4S/c1-9(2)6-11(8-16)17-22(19,20)13-5-4-10(7-12(13)15)14(18)21-3/h4-5,7,9,11,17H,6,8,16H2,1-3H3
InChIKeyHZZAKRFGHOOOSF-UHFFFAOYSA-N
XLogP1.78
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate with MolForge

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-2,4-dichlorobenzenesulfonamide;hydrochloride
CID 120710662
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
CID 65193902
N-(1-amino-4-methylpentan-2-yl)-4-bromo-2-chlorobenzenesulfonamide;hydrochloride
CID 119983138
N-[(2S)-1-amino-4-methylpentan-2-yl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 124682011
methyl 4-(3-aminopropylsulfamoyl)-3-chlorobenzoate
CID 119962169
N-(1-amino-4-methylpentan-2-yl)-2,5-dichloro-4-methoxybenzenesulfonamide
CID 119983283
N-(1-amino-4-methylpentan-2-yl)-2-chlorobenzenesulfonamide;hydrochloride
CID 119983371
methyl 4-[1-aminopropan-2-yl(methyl)sulfamoyl]-3-chlorobenzoate
CID 119982722
methyl 3-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-2-methylbenzoate
CID 119983230
N-(1-amino-4-methylpentan-2-yl)-5-chloro-2-methoxybenzenesulfonamide
CID 120710742
methyl 3-chloro-4-[[(2S,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]sulfamoyl]benzoate
CID 97258147
methyl 3-chloro-4-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate?
The IUPAC name of methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate (CID 119983276) is methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate is COC(=O)c1ccc(S(=O)(=O)NC(CN)CC(C)C)c(Cl)c1.
What is the InChIKey of methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate?
The InChIKey is HZZAKRFGHOOOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O4S/c1-9(2)6-11(8-16)17-22(19,20)13-5-4-10(7-12(13)15)14(18)21-3/h4-5,7,9,11,17H,6,8,16H2,1-3H3.
What are the key properties of methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate?
methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate has a molecular weight of 348.85 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate is sourced from PubChem (CID 119983276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).