2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol

C13H22N2O3S — CID 83926931

IUPAC2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
SMILESCC(C)S(=O)(=O)c1cccc(C(O)C(N)CCN)c1
InChIInChI=1S/C13H22N2O3S/c1-9(2)19(17,18)11-5-3-4-10(8-11)13(16)12(15)6-7-14/h3-5,8-9,12-13,16H,6-7,14-15H2,1-2H3
InChIKeyQGZYRFVRVCXXMZ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.58
Rot. Bonds6

About 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol

2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol (PubChem CID 83926931) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol.

Molecular Properties

Compound Name2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
PubChem CID83926931
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
SMILESCC(C)S(=O)(=O)c1cccc(C(O)C(N)CCN)c1
InChIInChI=1S/C13H22N2O3S/c1-9(2)19(17,18)11-5-3-4-10(8-11)13(16)12(15)6-7-14/h3-5,8-9,12-13,16H,6-7,14-15H2,1-2H3
InChIKeyQGZYRFVRVCXXMZ-UHFFFAOYSA-N
XLogP0.58
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-(methylamino)-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
CID 83926933
5-amino-2-(3-propan-2-ylsulfonylphenyl)octan-4-ol
CID 83927012
2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol
CID 83926432
5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine
CID 83926965
N-[2,3-dihydroxy-3-(3-propan-2-ylsulfonylphenyl)propyl]acetamide
CID 170830912
2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol
CID 83926687
2,4-diamino-1-phenylbutan-1-ol
CID 83936523
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
3-(methylamino)-3-(3-propan-2-ylsulfonylphenyl)propan-1-ol
CID 83926943
3-propan-2-ylsulfonylphenol
CID 23588863
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
2,2-difluoro-2-(3-propan-2-ylsulfonylphenyl)ethanamine
CID 105425671

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol?
The IUPAC name of 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol (CID 83926931) is 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol.
What is the SMILES notation for 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol?
The canonical SMILES for 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol is CC(C)S(=O)(=O)c1cccc(C(O)C(N)CCN)c1.
What is the InChIKey of 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol?
The InChIKey is QGZYRFVRVCXXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9(2)19(17,18)11-5-3-4-10(8-11)13(16)12(15)6-7-14/h3-5,8-9,12-13,16H,6-7,14-15H2,1-2H3.
What are the key properties of 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol?
2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol has a molecular weight of 286.40 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol is sourced from PubChem (CID 83926931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).