methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate

C11H12N2O4S — CID 61111198

IUPACmethyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C11H12N2O4S/c1-3-6-13-18(15,16)10-5-4-8(7-9(10)12)11(14)17-2/h1,4-5,7,13H,6,12H2,2H3
InChIKeyFGPFCTOMGHLODH-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.03
Rot. Bonds4

About methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate

methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 61111198) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
PubChem CID61111198
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Namemethyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)OC)cc1N
InChIInChI=1S/C11H12N2O4S/c1-3-6-13-18(15,16)10-5-4-8(7-9(10)12)11(14)17-2/h1,4-5,7,13H,6,12H2,2H3
InChIKeyFGPFCTOMGHLODH-UHFFFAOYSA-N
XLogP-0.03
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680
2-amino-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 61111569
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-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
3-methoxy-4-(prop-2-ynylsulfamoyl)benzoic acid
CID 102694677
methyl 3-amino-4-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoate
CID 107213661
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
methyl 3-amino-4-(1,3,4-thiadiazol-2-ylsulfamoyl)benzoate
CID 29031266
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
methyl 3-amino-4-(pyridazin-3-ylsulfamoyl)benzoate
CID 116786194
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
CID 102694397

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate (CID 61111198) is methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is FGPFCTOMGHLODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-3-6-13-18(15,16)10-5-4-8(7-9(10)12)11(14)17-2/h1,4-5,7,13H,6,12H2,2H3.
What are the key properties of methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate?
methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 268.29 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 61111198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).