1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol

C14H23NO3S — CID 79022605

IUPAC1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol
SMILESCNCC(O)CS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H23NO3S/c1-14(2,3)11-5-7-13(8-6-11)19(17,18)10-12(16)9-15-4/h5-8,12,15-16H,9-10H2,1-4H3
InChIKeyTXGTYNCOWBKDNT-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.34
Rot. Bonds5

About 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol

1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol (PubChem CID 79022605) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol
PubChem CID79022605
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol
SMILESCNCC(O)CS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H23NO3S/c1-14(2,3)11-5-7-13(8-6-11)19(17,18)10-12(16)9-15-4/h5-8,12,15-16H,9-10H2,1-4H3
InChIKeyTXGTYNCOWBKDNT-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol
CID 113317940
1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585563
1-(methylamino)-3-(3-methylphenyl)sulfonylpropan-2-ol
CID 79022604
2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
CID 65443030
1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585567
1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 172553861
1-(ethylamino)-3-(4-propan-2-ylphenyl)sulfonylpropan-2-ol
CID 115476457
1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
CID 113317915
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
6-(4-tert-butylphenyl)sulfonylhexan-2-ol
CID 106585373
(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol
CID 155698618

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol (CID 79022605) is 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol is CNCC(O)CS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol?
The InChIKey is TXGTYNCOWBKDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-14(2,3)11-5-7-13(8-6-11)19(17,18)10-12(16)9-15-4/h5-8,12,15-16H,9-10H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol?
1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol has a molecular weight of 285.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol is sourced from PubChem (CID 79022605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).