methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate

C11H12N2O4S — CID 134212893

IUPACmethyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate
SMILESC#CCNC(=O)Nc1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/C11H12N2O4S/c1-3-8-12-11(14)13-9-4-6-10(7-5-9)18(15,16)17-2/h1,4-7H,8H2,2H3,(H2,12,13,14)
InChIKeyZFWRVPBSHVDHOY-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.78
Rot. Bonds4

About methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate

methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate (PubChem CID 134212893) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate
PubChem CID134212893
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Namemethyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate
SMILESC#CCNC(=O)Nc1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/C11H12N2O4S/c1-3-8-12-11(14)13-9-4-6-10(7-5-9)18(15,16)17-2/h1,4-7H,8H2,2H3,(H2,12,13,14)
InChIKeyZFWRVPBSHVDHOY-UHFFFAOYSA-N
XLogP0.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
methyl 4-benzamidobenzenesulfonate
CID 141379747
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61192820
1-(2-methoxyethoxymethyl)-3-(4-sulfamoylphenyl)urea
CID 108894310
N-[4-(prop-2-ynylsulfamoyl)phenyl]acetamide
CID 9356086
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
1-(2-methoxy-3-pyridinyl)-3-prop-2-ynylurea
CID 47042553
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
1-(2-oxoethyl)-3-(4-sulfamoylphenyl)urea
CID 146027008
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686

Frequently Asked Questions

What is the IUPAC name of methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate?
The IUPAC name of methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate (CID 134212893) is methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate?
The canonical SMILES for methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate is C#CCNC(=O)Nc1ccc(S(=O)(=O)OC)cc1.
What is the InChIKey of methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate?
The InChIKey is ZFWRVPBSHVDHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-3-8-12-11(14)13-9-4-6-10(7-5-9)18(15,16)17-2/h1,4-7H,8H2,2H3,(H2,12,13,14).
What are the key properties of methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate?
methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate has a molecular weight of 268.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(prop-2-ynylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 134212893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).