methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate

C12H15N3O4S — CID 114465787

IUPACmethyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(C#CCN)c(C)c1
InChIInChI=1S/C12H15N3O4S/c1-9-8-11(6-5-10(9)4-3-7-13)14-20(17,18)15-12(16)19-2/h5-6,8,14H,7,13H2,1-2H3,(H,15,16)
InChIKeyFOXKHFYNYIGJGP-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.32
Rot. Bonds3

About methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate

methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate (PubChem CID 114465787) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
PubChem CID114465787
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Namemethyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(C#CCN)c(C)c1
InChIInChI=1S/C12H15N3O4S/c1-9-8-11(6-5-10(9)4-3-7-13)14-20(17,18)15-12(16)19-2/h5-6,8,14H,7,13H2,1-2H3,(H,15,16)
InChIKeyFOXKHFYNYIGJGP-UHFFFAOYSA-N
XLogP0.32
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465765
methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
CID 63334764
methyl N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methylsulfamoyl]carbamate
CID 114465852
ethyl N-[[3-(3-aminoprop-1-ynyl)-5-methylphenyl]sulfamoyl]carbamate
CID 107579336
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981
methyl 3-[[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]sulfamoyl]propanoate
CID 61458493
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82842279
methyl N-[[4-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465638
methyl N-[[3-(aminomethyl)-4-ethoxyphenyl]sulfamoyl]carbamate
CID 114467010
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide
CID 62715474
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816543
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate?
The IUPAC name of methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate (CID 114465787) is methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate.
What is the SMILES notation for methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate?
The canonical SMILES for methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate is COC(=O)NS(=O)(=O)Nc1ccc(C#CCN)c(C)c1.
What is the InChIKey of methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate?
The InChIKey is FOXKHFYNYIGJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-8-11(6-5-10(9)4-3-7-13)14-20(17,18)15-12(16)19-2/h5-6,8,14H,7,13H2,1-2H3,(H,15,16).
What are the key properties of methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate?
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate has a molecular weight of 297.34 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate is sourced from PubChem (CID 114465787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).