N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide

C25H37ClN2O3S — CID 155579171

IUPACN,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(CCN(C)Cc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C25H37ClN2O3S/c1-5-7-16-28(17-8-6-2)32(29,30)24-12-9-21(10-13-24)15-18-27(3)20-22-19-23(26)11-14-25(22)31-4/h9-14,19H,5-8,15-18,20H2,1-4H3
InChIKeyKJXHYIVKNWXBDR-UHFFFAOYSA-N
MW481.10 g/mol
LogP5.61
Rot. Bonds14

About N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide

N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 155579171) has the molecular formula C25H37ClN2O3S and a molecular weight of 481.10 g/mol. Its IUPAC name is N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID155579171
Molecular FormulaC25H37ClN2O3S
Molecular Weight481.10 g/mol
Exact Mass480.22
IUPAC NameN,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(CCN(C)Cc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C25H37ClN2O3S/c1-5-7-16-28(17-8-6-2)32(29,30)24-12-9-21(10-13-24)15-18-27(3)20-22-19-23(26)11-14-25(22)31-4/h9-14,19H,5-8,15-18,20H2,1-4H3
InChIKeyKJXHYIVKNWXBDR-UHFFFAOYSA-N
XLogP5.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.10
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
4-chloro-N,N-dihexylbenzenesulfonamide
CID 3310777
N-[4-[(5-chloro-2-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 26545356
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylbutan-1-amine
CID 62019095
N-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)-N-methylbutanamide
CID 55772482
N-butyl-4-(2-chloroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 60958697
3-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]propan-1-ol
CID 115217130
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 61217996
N'-(5-chloro-2-methoxyphenyl)-N-[2-[4-(diethylsulfamoyl)phenyl]ethyl]oxamide
CID 30127373
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-[4-(diethylsulfamoyl)phenyl]-N-methylpropanamide
CID 55395819

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide (CID 155579171) is N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(CCN(C)Cc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is KJXHYIVKNWXBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN2O3S/c1-5-7-16-28(17-8-6-2)32(29,30)24-12-9-21(10-13-24)15-18-27(3)20-22-19-23(26)11-14-25(22)31-4/h9-14,19H,5-8,15-18,20H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide?
N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 481.10 g/mol, XLogP of 5.61, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 155579171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).