1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene

C23H33N3O3S — CID 68614320

IUPAC1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCOc1ccc(N(C)S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C23H33N3O3S/c1-5-17-25(3)18-7-6-8-19-29-23-15-13-22(14-16-23)26(4)30(27,28)24-21-11-9-20(2)10-12-21/h5,9-16,24H,1,6-8,17-19H2,2-4H3
InChIKeyFUXKCDNZUPMEJL-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.46
Rot. Bonds13

About 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene

1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene (PubChem CID 68614320) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
PubChem CID68614320
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
SMILESC=CCN(C)CCCCCOc1ccc(N(C)S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C23H33N3O3S/c1-5-17-25(3)18-7-6-8-19-29-23-15-13-22(14-16-23)26(4)30(27,28)24-21-11-9-20(2)10-12-21/h5,9-16,24H,1,6-8,17-19H2,2-4H3
InChIKeyFUXKCDNZUPMEJL-UHFFFAOYSA-N
XLogP4.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615610
4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 23446635
5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole
CID 68614646
5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide
CID 91535537
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446661
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921
methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate
CID 87515888
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea
CID 23446596
ethyl 2-(sulfonylamino)acetate;N-methyl-6-(4-methylphenoxy)-N-prop-2-enylhexan-1-amine
CID 87515980
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene
CID 69199165

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene?
The IUPAC name of 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene (CID 68614320) is 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene.
What is the SMILES notation for 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene?
The canonical SMILES for 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene is C=CCN(C)CCCCCOc1ccc(N(C)S(=O)(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene?
The InChIKey is FUXKCDNZUPMEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-5-17-25(3)18-7-6-8-19-29-23-15-13-22(14-16-23)26(4)30(27,28)24-21-11-9-20(2)10-12-21/h5,9-16,24H,1,6-8,17-19H2,2-4H3.
What are the key properties of 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene?
1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene has a molecular weight of 431.60 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene is sourced from PubChem (CID 68614320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).