4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol

C20H28N4O3S — CID 133495668

IUPAC4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol
SMILESCN1CCN(S(=O)(=O)c2ccc(NCCC(C)(O)c3ccccc3)nc2)CC1
InChIInChI=1S/C20H28N4O3S/c1-20(25,17-6-4-3-5-7-17)10-11-21-19-9-8-18(16-22-19)28(26,27)24-14-12-23(2)13-15-24/h3-9,16,25H,10-15H2,1-2H3,(H,21,22)
InChIKeyKJGCAYGGAYEHND-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.73
Rot. Bonds7

About 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol

4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol (PubChem CID 133495668) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol
PubChem CID133495668
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol
SMILESCN1CCN(S(=O)(=O)c2ccc(NCCC(C)(O)c3ccccc3)nc2)CC1
InChIInChI=1S/C20H28N4O3S/c1-20(25,17-6-4-3-5-7-17)10-11-21-19-9-8-18(16-22-19)28(26,27)24-14-12-23(2)13-15-24/h3-9,16,25H,10-15H2,1-2H3,(H,21,22)
InChIKeyKJGCAYGGAYEHND-UHFFFAOYSA-N
XLogP1.73
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)pyridin-2-amine
CID 55346524
3-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 55365489
5-(4-methylpiperazin-1-yl)sulfonyl-N-[(1-phenylcyclopentyl)methyl]pyridin-2-amine
CID 55465237
2-N,2-N-dimethyl-1-N-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-3-phenylpropane-1,2-diamine
CID 55346850
2-(2-chlorophenyl)-1-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol
CID 133472179
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 133347670
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 133405566
N-[(1-methoxycyclobutyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 133459900
N-benzyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268156
N-butyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268149
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 133406055
N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 133466589

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol?
The IUPAC name of 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol (CID 133495668) is 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol.
What is the SMILES notation for 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol?
The canonical SMILES for 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol is CN1CCN(S(=O)(=O)c2ccc(NCCC(C)(O)c3ccccc3)nc2)CC1.
What is the InChIKey of 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol?
The InChIKey is KJGCAYGGAYEHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-20(25,17-6-4-3-5-7-17)10-11-21-19-9-8-18(16-22-19)28(26,27)24-14-12-23(2)13-15-24/h3-9,16,25H,10-15H2,1-2H3,(H,21,22).
What are the key properties of 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol?
4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol has a molecular weight of 404.54 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]amino]-2-phenylbutan-2-ol is sourced from PubChem (CID 133495668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).