methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate

C11H14F2N2O5S — CID 106165680

IUPACmethyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(F)(F)CO)c(N)c1
InChIInChI=1S/C11H14F2N2O5S/c1-20-10(17)7-2-3-9(8(14)4-7)21(18,19)15-5-11(12,13)6-16/h2-4,15-16H,5-6,14H2,1H3
InChIKeyOSPJLGGHVDZUBH-UHFFFAOYSA-N
MW324.31 g/mol
LogP-0.04
Rot. Bonds6

About methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate

methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate (PubChem CID 106165680) has the molecular formula C11H14F2N2O5S and a molecular weight of 324.31 g/mol. Its IUPAC name is methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
PubChem CID106165680
Molecular FormulaC11H14F2N2O5S
Molecular Weight324.31 g/mol
Exact Mass324.06
IUPAC Namemethyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(F)(F)CO)c(N)c1
InChIInChI=1S/C11H14F2N2O5S/c1-20-10(17)7-2-3-9(8(14)4-7)21(18,19)15-5-11(12,13)6-16/h2-4,15-16H,5-6,14H2,1H3
InChIKeyOSPJLGGHVDZUBH-UHFFFAOYSA-N
XLogP-0.04
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
5-amino-N-(2,2-difluoro-3-hydroxypropyl)-2,4-dimethoxybenzenesulfonamide
CID 106165551
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 63983735
methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
CID 107213661
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-methoxybenzoate;hydrochloride
CID 120711512
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
CID 119988077
methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
CID 172616296
5-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 106165792

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate (CID 106165680) is methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC(F)(F)CO)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate?
The InChIKey is OSPJLGGHVDZUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O5S/c1-20-10(17)7-2-3-9(8(14)4-7)21(18,19)15-5-11(12,13)6-16/h2-4,15-16H,5-6,14H2,1H3.
What are the key properties of methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate?
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate has a molecular weight of 324.31 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate is sourced from PubChem (CID 106165680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).