dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride

C25H39ClN2O3S — CID 44659116

IUPACdibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride
SMILESCCCC[NH+](CCCC)CC(O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C25H38N2O3S.ClH/c1-5-7-17-26(18-8-6-2)19-24(28)20-27(23-13-9-21(3)10-14-23)31(29,30)25-15-11-22(4)12-16-25;/h9-16,24,28H,5-8,17-20H2,1-4H3;1H
InChIKeyKDWLRSZGUBDNTD-UHFFFAOYSA-N
MW483.12 g/mol
LogP0.35
Rot. Bonds13

About dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride

dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride (PubChem CID 44659116) has the molecular formula C25H39ClN2O3S and a molecular weight of 483.12 g/mol. Its IUPAC name is dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride.

Molecular Properties

Compound Namedibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride
PubChem CID44659116
Molecular FormulaC25H39ClN2O3S
Molecular Weight483.12 g/mol
Exact Mass482.24
IUPAC Namedibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride
SMILESCCCC[NH+](CCCC)CC(O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C25H38N2O3S.ClH/c1-5-7-17-26(18-8-6-2)19-24(28)20-27(23-13-9-21(3)10-14-23)31(29,30)25-15-11-22(4)12-16-25;/h9-16,24,28H,5-8,17-20H2,1-4H3;1H
InChIKeyKDWLRSZGUBDNTD-UHFFFAOYSA-N
XLogP0.35
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.12
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]-dipropylazanium
CID 4279292
N-[3-(dibutylamino)-2-hydroxypropyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3410388
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
N-[(2R)-3-(dibutylamino)-2-hydroxypropyl]-N-(4-methylphenyl)-4-nitrobenzenesulfonamide
CID 41066872
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44654672
N-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1394785
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214
N-(4-fluorophenyl)-N-[2-hydroxy-3-(4-methylphenoxy)propyl]-4-methylbenzenesulfonamide
CID 71945528
N-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl)-N-(4-methylphenyl)benzenesulfonamide chloride
CID 44657966
N-(4-bromophenyl)-N-[(2S)-3-(fluoren-9-ylideneamino)oxy-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 94850901
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 2884140

Frequently Asked Questions

What is the IUPAC name of dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride?
The IUPAC name of dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride (CID 44659116) is dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride.
What is the SMILES notation for dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride?
The canonical SMILES for dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride is CCCC[NH+](CCCC)CC(O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.[Cl-].
What is the InChIKey of dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride?
The InChIKey is KDWLRSZGUBDNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3S.ClH/c1-5-7-17-26(18-8-6-2)19-24(28)20-27(23-13-9-21(3)10-14-23)31(29,30)25-15-11-22(4)12-16-25;/h9-16,24,28H,5-8,17-20H2,1-4H3;1H.
What are the key properties of dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride?
dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride has a molecular weight of 483.12 g/mol, XLogP of 0.35, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propyl]azanium chloride is sourced from PubChem (CID 44659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).