1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride

C52H73ClF4N4O6S2 — CID 161498021

IUPAC1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride
SMILESCC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCN(S(C)(=O)=O)C2)c1.CC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCNC2)c1.CS(=O)(=O)Cl
InChIInChI=1S/C26H36F2N2O3S.C25H34F2N2O.CH3ClO2S/c1-25(2,3)20-7-5-8-21(15-20)26(11-6-12-30(18-26)34(4,32)33)29-17-24(31)10-9-19-13-22(27)16-23(28)14-19;1-24(2,3)19-6-4-7-20(14-19)25(10-5-11-28-17-25)29-16-23(30)9-8-18-12-21(26)15-22(27)13-18;1-5(2,3)4/h5,7-8,13-16,24,29,31H,6,9-12,17-18H2,1-4H3;4,6-7,12-15,23,28-30H,5,8-11,16-17H2,1-3H3;1H3
InChIKeyWGLVXAHAKOFCBV-UHFFFAOYSA-N
MW1025.76 g/mol
LogP8.71
Rot. Bonds15

About 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride

1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride (PubChem CID 161498021) has the molecular formula C52H73ClF4N4O6S2 and a molecular weight of 1025.76 g/mol. Its IUPAC name is 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride.

Molecular Properties

Compound Name1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride
PubChem CID161498021
Molecular FormulaC52H73ClF4N4O6S2
Molecular Weight1025.76 g/mol
Exact Mass1024.46
IUPAC Name1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride
SMILESCC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCN(S(C)(=O)=O)C2)c1.CC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCNC2)c1.CS(=O)(=O)Cl
InChIInChI=1S/C26H36F2N2O3S.C25H34F2N2O.CH3ClO2S/c1-25(2,3)20-7-5-8-21(15-20)26(11-6-12-30(18-26)34(4,32)33)29-17-24(31)10-9-19-13-22(27)16-23(28)14-19;1-24(2,3)19-6-4-7-20(14-19)25(10-5-11-28-17-25)29-16-23(30)9-8-18-12-21(26)15-22(27)13-18;1-5(2,3)4/h5,7-8,13-16,24,29,31H,6,9-12,17-18H2,1-4H3;4,6-7,12-15,23,28-30H,5,8-11,16-17H2,1-3H3;1H3
InChIKeyWGLVXAHAKOFCBV-UHFFFAOYSA-N
XLogP8.71
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.76
LogP ≤ 58.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride with MolForge

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Related Compounds

3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-methylpiperidine-1-carboxamide;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methylimino(oxo)methane
CID 162116347
dimethylamino 3-(3-tert-butylphenyl)-3-[[4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]piperidine-1-carboxylate
CID 87451120
4-(3-tert-butylphenyl)-4-[[(2S)-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexan-1-one
CID 70333093
(2S)-1-[[1-(3-tert-butylphenyl)-4-(hydroxymethyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 70333011
3-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)-N-methylpiperidine-1-carboxamide
CID 58591376
1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 59599249
1-[[1-(3-tert-butyl-5-methylphenyl)-3-methylidenecyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 143083272
benzyl 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-(3-tert-butylphenyl)piperidine-1-carboxylate
CID 45486981
4-(3,5-difluorophenyl)-1-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]butan-2-ol
CID 59599296
(2S)-4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083258
4-(3,5-difluorophenyl)-1-[[1-(5-propan-2-ylthiophen-2-yl)cyclohexyl]amino]butan-2-ol
CID 143083195
N-[4-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-sulfamoylbutanamide
CID 11238574

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride?
The IUPAC name of 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride (CID 161498021) is 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride.
What is the SMILES notation for 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride?
The canonical SMILES for 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride is CC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCN(S(C)(=O)=O)C2)c1.CC(C)(C)c1cccc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCNC2)c1.CS(=O)(=O)Cl.
What is the InChIKey of 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride?
The InChIKey is WGLVXAHAKOFCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2O3S.C25H34F2N2O.CH3ClO2S/c1-25(2,3)20-7-5-8-21(15-20)26(11-6-12-30(18-26)34(4,32)33)29-17-24(31)10-9-19-13-22(27)16-23(28)14-19;1-24(2,3)19-6-4-7-20(14-19)25(10-5-11-28-17-25)29-16-23(30)9-8-18-12-21(26)15-22(27)13-18;1-5(2,3)4/h5,7-8,13-16,24,29,31H,6,9-12,17-18H2,1-4H3;4,6-7,12-15,23,28-30H,5,8-11,16-17H2,1-3H3;1H3.
What are the key properties of 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride?
1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride has a molecular weight of 1025.76 g/mol, XLogP of 8.71, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-tert-butylphenyl)-1-methylsulfonylpiperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;1-[[3-(3-tert-butylphenyl)piperidin-3-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol;methanesulfonyl chloride is sourced from PubChem (CID 161498021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).