4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide

C27H40N2O3S — CID 23446635

IUPAC4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H40N2O3S/c1-7-20-28(5)21-10-8-9-11-22-32-25-16-14-24(15-17-25)29(6)33(30,31)26-18-12-23(13-19-26)27(2,3)4/h7,12-19H,1,8-11,20-22H2,2-6H3
InChIKeyARJHIMWDGNMMRV-UHFFFAOYSA-N
MW472.70 g/mol
LogP5.87
Rot. Bonds13

About 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide

4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide (PubChem CID 23446635) has the molecular formula C27H40N2O3S and a molecular weight of 472.70 g/mol. Its IUPAC name is 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
PubChem CID23446635
Molecular FormulaC27H40N2O3S
Molecular Weight472.70 g/mol
Exact Mass472.28
IUPAC Name4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H40N2O3S/c1-7-20-28(5)21-10-8-9-11-22-32-25-16-14-24(15-17-25)29(6)33(30,31)26-18-12-23(13-19-26)27(2,3)4/h7,12-19H,1,8-11,20-22H2,2-6H3
InChIKeyARJHIMWDGNMMRV-UHFFFAOYSA-N
XLogP5.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.87
H-Bond Donors ≤ 50
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

N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446661
N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide
CID 23446492
4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 70009575
5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide
CID 91535537
1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
CID 68614320
N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 23446582
tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
(4-methylphenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615610
5-[[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]sulfamoyl]amino]methyl]-1,3-benzodioxole
CID 68614646
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
N-[2-(4-tert-butylphenoxy)ethyl]-N-prop-2-enylacetamide
CID 84571474

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide (CID 23446635) is 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide is C=CCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide?
The InChIKey is ARJHIMWDGNMMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3S/c1-7-20-28(5)21-10-8-9-11-22-32-25-16-14-24(15-17-25)29(6)33(30,31)26-18-12-23(13-19-26)27(2,3)4/h7,12-19H,1,8-11,20-22H2,2-6H3.
What are the key properties of 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide?
4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide has a molecular weight of 472.70 g/mol, XLogP of 5.87, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 23446635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).