1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol

C12H18BrNO3S — CID 113317935

IUPAC1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H18BrNO3S/c1-9(2)14-7-10(15)8-18(16,17)12-6-4-3-5-11(12)13/h3-6,9-10,14-15H,7-8H2,1-2H3
InChIKeyMPRFNEWPXNQODR-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.58
Rot. Bonds6

About 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol

1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 113317935) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID113317935
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H18BrNO3S/c1-9(2)14-7-10(15)8-18(16,17)12-6-4-3-5-11(12)13/h3-6,9-10,14-15H,7-8H2,1-2H3
InChIKeyMPRFNEWPXNQODR-UHFFFAOYSA-N
XLogP1.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
CID 113317915
1-bromo-2-(3-bromo-2-methylpropyl)sulfonylbenzene
CID 64995737
1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 172553861
1-(3-fluorophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115477152
1-(ethylamino)-3-(2-fluorophenyl)sulfonylpropan-2-ol
CID 113317924
1-(2-bromophenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64646640
1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585563
1-bromo-2-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014192
N-(2-bromophenyl)-1-(propan-2-ylamino)propane-2-sulfonamide
CID 106061222
1-bromo-2-propylsulfonylbenzene
CID 54596100
[(2-bromophenyl)sulfonylamino] 3-(propan-2-ylamino)propyl carbonate;hydrochloride
CID 74223296
1-bromo-2-(chloromethylsulfonyl)benzene
CID 13279454

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol (CID 113317935) is 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)CS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is MPRFNEWPXNQODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9(2)14-7-10(15)8-18(16,17)12-6-4-3-5-11(12)13/h3-6,9-10,14-15H,7-8H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol?
1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 336.25 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 113317935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).