N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide

C25H33BrN2O3S — CID 23446492

IUPACN-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide
SMILESC=CCN(CC=C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H33BrN2O3S/c1-4-18-28(19-5-2)20-8-6-7-9-21-31-24-14-12-23(13-15-24)27(3)32(29,30)25-16-10-22(26)11-17-25/h4-5,10-17H,1-2,6-9,18-21H2,3H3
InChIKeyPHAMOSXEHOTDAW-UHFFFAOYSA-N
MW521.52 g/mol
LogP5.89
Rot. Bonds15

About N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide

N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide (PubChem CID 23446492) has the molecular formula C25H33BrN2O3S and a molecular weight of 521.52 g/mol. Its IUPAC name is N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide
PubChem CID23446492
Molecular FormulaC25H33BrN2O3S
Molecular Weight521.52 g/mol
Exact Mass520.14
IUPAC NameN-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide
SMILESC=CCN(CC=C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H33BrN2O3S/c1-4-18-28(19-5-2)20-8-6-7-9-21-31-24-14-12-23(13-15-24)27(3)32(29,30)25-16-10-22(26)11-17-25/h4-5,10-17H,1-2,6-9,18-21H2,3H3
InChIKeyPHAMOSXEHOTDAW-UHFFFAOYSA-N
XLogP5.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 55.89
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

4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 23446635
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446661
4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 70009575
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 23446582
5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide
CID 91535537
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
CID 68614320
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
4-bromo-N-(4-ethylphenyl)-N-methylbenzenesulfonamide
CID 62001773
N-[4-[methyl-(4-prop-2-enoxyphenyl)sulfamoyl]phenyl]acetamide
CID 100501598

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide (CID 23446492) is N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide is C=CCN(CC=C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide?
The InChIKey is PHAMOSXEHOTDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O3S/c1-4-18-28(19-5-2)20-8-6-7-9-21-31-24-14-12-23(13-15-24)27(3)32(29,30)25-16-10-22(26)11-17-25/h4-5,10-17H,1-2,6-9,18-21H2,3H3.
What are the key properties of N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide?
N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide has a molecular weight of 521.52 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide is sourced from PubChem (CID 23446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).