methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride

C12H18BrClN2O4S — CID 119988077

IUPACmethyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)(C)N)c(Br)c1.Cl
InChIInChI=1S/C12H17BrN2O4S.ClH/c1-12(2,14)7-15-20(17,18)10-5-4-8(6-9(10)13)11(16)19-3;/h4-6,15H,7,14H2,1-3H3;1H
InChIKeyHQWZIFLIXDPYMW-UHFFFAOYSA-N
MW401.71 g/mol
LogP1.67
Rot. Bonds5

About methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride

methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride (PubChem CID 119988077) has the molecular formula C12H18BrClN2O4S and a molecular weight of 401.71 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
PubChem CID119988077
Molecular FormulaC12H18BrClN2O4S
Molecular Weight401.71 g/mol
Exact Mass399.99
IUPAC Namemethyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)(C)N)c(Br)c1.Cl
InChIInChI=1S/C12H17BrN2O4S.ClH/c1-12(2,14)7-15-20(17,18)10-5-4-8(6-9(10)13)11(16)19-3;/h4-6,15H,7,14H2,1-3H3;1H
InChIKeyHQWZIFLIXDPYMW-UHFFFAOYSA-N
XLogP1.67
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.71
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-methoxybenzoate;hydrochloride
CID 120711512
ethyl 3-[(2-amino-2-methylpropyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120711506
3-bromo-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 28540514
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 119974135
N-(2-amino-2-methylpropyl)-2-bromo-5-methoxybenzenesulfonamide;hydrochloride
CID 119988224
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680
ethyl 3-bromo-4-[(methoxycarbonylamino)sulfamoyl]benzoate
CID 35507607
3-bromo-4-(2-carbamoyloxyethylsulfamoyl)benzoic acid
CID 83201896
N-(2-amino-2-methylpropyl)-4-bromo-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119987988
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 119988082
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
2-bromo-N-(2-methoxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 115650768

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride?
The IUPAC name of methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride (CID 119988077) is methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride?
The canonical SMILES for methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)NCC(C)(C)N)c(Br)c1.Cl.
What is the InChIKey of methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride?
The InChIKey is HQWZIFLIXDPYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S.ClH/c1-12(2,14)7-15-20(17,18)10-5-4-8(6-9(10)13)11(16)19-3;/h4-6,15H,7,14H2,1-3H3;1H.
What are the key properties of methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride?
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride has a molecular weight of 401.71 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride is sourced from PubChem (CID 119988077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).