3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol

C19H26N2O3S — CID 133400244

IUPAC3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol
SMILESCC(Nc1ccc(S(=O)(=O)C(C)(C)C)nc1)C(O)Cc1ccccc1
InChIInChI=1S/C19H26N2O3S/c1-14(17(22)12-15-8-6-5-7-9-15)21-16-10-11-18(20-13-16)25(23,24)19(2,3)4/h5-11,13-14,17,21-22H,12H2,1-4H3
InChIKeyMXJWCPQTXOORPU-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.06
Rot. Bonds6

About 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol

3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol (PubChem CID 133400244) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol.

Molecular Properties

Compound Name3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol
PubChem CID133400244
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol
SMILESCC(Nc1ccc(S(=O)(=O)C(C)(C)C)nc1)C(O)Cc1ccccc1
InChIInChI=1S/C19H26N2O3S/c1-14(17(22)12-15-8-6-5-7-9-15)21-16-10-11-18(20-13-16)25(23,24)19(2,3)4/h5-11,13-14,17,21-22H,12H2,1-4H3
InChIKeyMXJWCPQTXOORPU-UHFFFAOYSA-N
XLogP3.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6-methylsulfonylpyridin-3-amine
CID 43675251
tert-butyl N-[(1S,2S)-1-benzyl-2-hydroxy-3-(2-pyridylsulfanyl)propyl]carbamate
CID 56931449
N-[(1S,2S)-1-benzyl-2-hydroxy-3-(2-pyridylsulfanyl)propyl]-4-methyl-benzenesulfonamide
CID 56931591
4-fluoro-N-[(2S,3S)-3-hydroxy-1-phenyl-4-pyridin-2-ylsulfanylbutan-2-yl]benzenesulfonamide
CID 56931594
N-(2-hydroxy-3-phenylpropyl)pyridine-3-sulfonamide
CID 56765288
3-(((2-Tosylpyridin-3-yl)methyl)amino)propan-1-ol
CID 60175662
2-(((2-Tosylpyridin-3-yl)methyl)amino)ethanol
CID 60180340
(1R,2S)-2-amino-3-fluoro-1-[4-(6-methylsulfonyl-3-pyridinyl)phenyl]propan-1-ol
CID 71050086
(1R,2S)-2-amino-3-fluoro-1-[4-(6-methylsulfinyl-3-pyridinyl)phenyl]propan-1-ol
CID 71050125
1-(2-Anilinoethylamino)-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-ol
CID 123517017
[(2Z,8S)-3-(4-fluorophenyl)-2-(2-methylsulfonyl-4-pyridinyl)-1,6,7,8-tetrahydro-1,4-diazocin-8-yl]methanol
CID 142175815
(1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-[(2R)-4-pyridin-2-ylsulfonylpiperazin-2-yl]propan-1-ol
CID 143004860

Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol?
The IUPAC name of 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol (CID 133400244) is 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol.
What is the SMILES notation for 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol?
The canonical SMILES for 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol is CC(Nc1ccc(S(=O)(=O)C(C)(C)C)nc1)C(O)Cc1ccccc1.
What is the InChIKey of 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol?
The InChIKey is MXJWCPQTXOORPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-14(17(22)12-15-8-6-5-7-9-15)21-16-10-11-18(20-13-16)25(23,24)19(2,3)4/h5-11,13-14,17,21-22H,12H2,1-4H3.
What are the key properties of 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol?
3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol has a molecular weight of 362.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butylsulfonyl-3-pyridinyl)amino]-1-phenylbutan-2-ol is sourced from PubChem (CID 133400244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).