1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene

C13H18N2O3S — CID 71864814

IUPAC1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(NS(=O)(=O)N(C)C(C)C)c1
InChIInChI=1S/C13H18N2O3S/c1-5-9-18-13-8-6-7-12(10-13)14-19(16,17)15(4)11(2)3/h1,6-8,10-11,14H,9H2,2-4H3
InChIKeyBLNZFZGXGYXFOY-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.70
Rot. Bonds6

About 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene

1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene (PubChem CID 71864814) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene
PubChem CID71864814
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene
SMILESC#CCOc1cccc(NS(=O)(=O)N(C)C(C)C)c1
InChIInChI=1S/C13H18N2O3S/c1-5-9-18-13-8-6-7-12(10-13)14-19(16,17)15(4)11(2)3/h1,6-8,10-11,14H,9H2,2-4H3
InChIKeyBLNZFZGXGYXFOY-UHFFFAOYSA-N
XLogP1.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947831
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
1-(1-aminoethyl)-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947673
1-(4-hydroxy-2-methylbutyl)-3-(3-prop-2-ynoxyphenyl)urea
CID 111474745
N-[3-(cyanomethoxy)phenyl]-2-propan-2-yloxyethanesulfonamide
CID 79594030
N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 61062339
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
N-[3-[2-(dimethylamino)ethoxy]phenyl]ethanesulfonamide
CID 64593310
1-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(3-prop-2-ynoxyphenyl)urea
CID 111521167
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
CID 64628725
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
N-[3-(cyanomethoxy)phenyl]benzenesulfonamide
CID 43369723

Frequently Asked Questions

What is the IUPAC name of 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene?
The IUPAC name of 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene (CID 71864814) is 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene.
What is the SMILES notation for 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene?
The canonical SMILES for 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene is C#CCOc1cccc(NS(=O)(=O)N(C)C(C)C)c1.
What is the InChIKey of 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene?
The InChIKey is BLNZFZGXGYXFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-5-9-18-13-8-6-7-12(10-13)14-19(16,17)15(4)11(2)3/h1,6-8,10-11,14H,9H2,2-4H3.
What are the key properties of 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene?
1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene has a molecular weight of 282.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-prop-2-ynoxybenzene is sourced from PubChem (CID 71864814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).