1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene

C12H17N3O3S — CID 47164741

IUPAC1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene
SMILESCOc1cccc(CNS(=O)(=O)N(C)CCC#N)c1
InChIInChI=1S/C12H17N3O3S/c1-15(8-4-7-13)19(16,17)14-10-11-5-3-6-12(9-11)18-2/h3,5-6,9,14H,4,8,10H2,1-2H3
InChIKeyHEHBIKWNSYNCFC-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.88
Rot. Bonds7

About 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene

1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene (PubChem CID 47164741) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene
PubChem CID47164741
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene
SMILESCOc1cccc(CNS(=O)(=O)N(C)CCC#N)c1
InChIInChI=1S/C12H17N3O3S/c1-15(8-4-7-13)19(16,17)14-10-11-5-3-6-12(9-11)18-2/h3,5-6,9,14H,4,8,10H2,1-2H3
InChIKeyHEHBIKWNSYNCFC-UHFFFAOYSA-N
XLogP0.88
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
N-[2-[2-cyanoethyl(methyl)sulfamoyl]ethyl]-3-methoxybenzamide
CID 7617970
N,N-bis(2-cyanoethyl)-2-(3-methoxyphenyl)acetamide
CID 51185583
N-[(3-methoxyphenyl)methyl]-3-phenylpropane-1-sulfonamide
CID 110779943
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106
3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
CID 20552649
1-methoxy-3-[2-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]ethyl]benzene
CID 106087668
3-amino-N-[(3-methoxyphenyl)methyl]propane-1-sulfonamide
CID 54911342
4-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-2-piperidin-1-ylpyridine
CID 87024756
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64689740
N-(2-cyanoethyl)-2-(3-methoxyphenyl)-N-methylpyrrolidine-1-sulfonamide
CID 134060178

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene?
The IUPAC name of 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene (CID 47164741) is 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene.
What is the SMILES notation for 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene?
The canonical SMILES for 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene is COc1cccc(CNS(=O)(=O)N(C)CCC#N)c1.
What is the InChIKey of 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene?
The InChIKey is HEHBIKWNSYNCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-15(8-4-7-13)19(16,17)14-10-11-5-3-6-12(9-11)18-2/h3,5-6,9,14H,4,8,10H2,1-2H3.
What are the key properties of 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene?
1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene has a molecular weight of 283.35 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene is sourced from PubChem (CID 47164741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).