N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide

C23H26N2O3S — CID 141072849

IUPACN-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide
SMILESCC(O)C(C)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C23H26N2O3S/c1-18(19(2)26)22-12-10-21(11-13-22)17-25(16-20-7-4-3-5-8-20)29(27,28)23-9-6-14-24-15-23/h3-15,18-19,26H,16-17H2,1-2H3
InChIKeyVBUPNFNCMMPCPM-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.96
Rot. Bonds8

About N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide

N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 141072849) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide
PubChem CID141072849
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide
SMILESCC(O)C(C)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C23H26N2O3S/c1-18(19(2)26)22-12-10-21(11-13-22)17-25(16-20-7-4-3-5-8-20)29(27,28)23-9-6-14-24-15-23/h3-15,18-19,26H,16-17H2,1-2H3
InChIKeyVBUPNFNCMMPCPM-UHFFFAOYSA-N
XLogP3.96
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-((R)-2-methyl-4-(2-(pyridin-4-yl)ethyl)piperazin-1-ylsulfonyl)phenyl)ethanol
CID 44564975
(R)-(1-(4-(2-methyl-4-(2-(pyridin-4-yl)ethyl)piperazin-1-ylsulfonyl)phenyl)cyclopropyl)methanol
CID 44565028
N-(3-(alpha-hydroxybenzyl)phenyl)-N-(ethylsulfonyl)pyrid-3-ylmethylamine
CID 44335650
Ethanesulfonic acid [4-(hydroxy-phenyl-methyl)-phenyl]-pyridin-3-ylmethyl-amide
CID 44335710
1-(1-Benzenesulfonyl-1H-pyrrol-3-yl)-1-phenyl-methanol
CID 475642
[1-(Benzenesulfonyl)pyrrol-3-yl]-(2-fluorophenyl)methanol
CID 475647
1-[1-(Toluene-4-sulfonyl)-1H-pyrrol-3-yl]-1-p-tolyl-methanol
CID 475658
Pyridine-3-sulfonic Acid 3,3-(Diphenylpropyl)-amide
CID 25036176
1-Phenyl-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanol
CID 45814153
N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}pyridine-3-sulfonamide
CID 56765474
3-[3-(3-Phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine
CID 71860560
[(2S,5R)-5-(4-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrolidin-2-yl]methanol
CID 127036793

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide (CID 141072849) is N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide is CC(O)C(C)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is VBUPNFNCMMPCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-18(19(2)26)22-12-10-21(11-13-22)17-25(16-20-7-4-3-5-8-20)29(27,28)23-9-6-14-24-15-23/h3-15,18-19,26H,16-17H2,1-2H3.
What are the key properties of N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide?
N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 141072849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).