methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate

C10H11N3O4S — CID 113344019

IUPACmethyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C10H11N3O4S/c1-17-10(14)13-18(15,16)12-7-9-4-2-3-8(5-9)6-11/h2-5,12H,7H2,1H3,(H,13,14)
InChIKeyQDOCMWBSJAVEER-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.25
Rot. Bonds4

About methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate

methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate (PubChem CID 113344019) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
PubChem CID113344019
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC Namemethyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C10H11N3O4S/c1-17-10(14)13-18(15,16)12-7-9-4-2-3-8(5-9)6-11/h2-5,12H,7H2,1H3,(H,13,14)
InChIKeyQDOCMWBSJAVEER-UHFFFAOYSA-N
XLogP0.25
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
CID 115874261
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
methyl 4-[(3-cyanophenyl)methylsulfamoyl]butanoate
CID 61460202
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
N-[(3-cyanophenyl)methyl]-3-hydroxybenzenesulfonamide
CID 81258729
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate?
The IUPAC name of methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate (CID 113344019) is methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate?
The canonical SMILES for methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate is COC(=O)NS(=O)(=O)NCc1cccc(C#N)c1.
What is the InChIKey of methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate?
The InChIKey is QDOCMWBSJAVEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-17-10(14)13-18(15,16)12-7-9-4-2-3-8(5-9)6-11/h2-5,12H,7H2,1H3,(H,13,14).
What are the key properties of methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate?
methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate has a molecular weight of 269.28 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-cyanophenyl)methylsulfamoyl]carbamate is sourced from PubChem (CID 113344019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).