N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide

C24H35ClN2O3S — CID 23446582

IUPACN-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide
SMILESCCCCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H35ClN2O3S/c1-4-5-18-26(2)19-8-6-7-9-20-30-23-14-12-22(13-15-23)27(3)31(28,29)24-16-10-21(25)11-17-24/h10-17H,4-9,18-20H2,1-3H3
InChIKeyREFFSMSNHLMGNJ-UHFFFAOYSA-N
MW467.08 g/mol
LogP5.84
Rot. Bonds14

About N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide

N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide (PubChem CID 23446582) has the molecular formula C24H35ClN2O3S and a molecular weight of 467.08 g/mol. Its IUPAC name is N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide
PubChem CID23446582
Molecular FormulaC24H35ClN2O3S
Molecular Weight467.08 g/mol
Exact Mass466.21
IUPAC NameN-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide
SMILESCCCCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H35ClN2O3S/c1-4-5-18-26(2)19-8-6-7-9-20-30-23-14-12-22(13-15-23)27(3)31(28,29)24-16-10-21(25)11-17-24/h10-17H,4-9,18-20H2,1-3H3
InChIKeyREFFSMSNHLMGNJ-UHFFFAOYSA-N
XLogP5.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.08
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 70009575
4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 23446635
N-[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]-N-methylbutan-1-amine
CID 52580356
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446661
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenoxy]-N,N-diethylacetamide
CID 7643378
4-chloro-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]cyclohexyl]benzenesulfonamide
CID 70022140
N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide
CID 23446492
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
4-chloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 26057393
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
5-chloro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiophene-2-sulfonamide
CID 91535537
1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide
CID 23576859

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide (CID 23446582) is N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide is CCCCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide?
The InChIKey is REFFSMSNHLMGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O3S/c1-4-5-18-26(2)19-8-6-7-9-20-30-23-14-12-22(13-15-23)27(3)31(28,29)24-16-10-21(25)11-17-24/h10-17H,4-9,18-20H2,1-3H3.
What are the key properties of N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide?
N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide has a molecular weight of 467.08 g/mol, XLogP of 5.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 23446582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).