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

C13H20BrNO3S — CID 115476729

IUPAC1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO3S/c1-10(2)7-15-8-12(16)9-19(17,18)13-5-3-4-11(14)6-13/h3-6,10,12,15-16H,7-9H2,1-2H3
InChIKeyZSNHMXJZZPMFCE-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.83
Rot. Bonds7

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

1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol (PubChem CID 115476729) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
PubChem CID115476729
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H20BrNO3S/c1-10(2)7-15-8-12(16)9-19(17,18)13-5-3-4-11(14)6-13/h3-6,10,12,15-16H,7-9H2,1-2H3
InChIKeyZSNHMXJZZPMFCE-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
CID 115476603
1-(methylamino)-3-(3-methylphenyl)sulfonylpropan-2-ol
CID 79022604
1-(3-bromophenyl)sulfonylbutan-2-amine
CID 64675037
3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
CID 113430481
(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol
CID 155698618
1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
CID 113317915
1-[[1-(3-bromophenyl)cyclohexyl]amino]-3-(3-fluoro-5-methylphenyl)sulfonylpropan-2-ol
CID 143107466
3-bromo-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835454
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
1-(ethylamino)-3-(4-propan-2-ylphenyl)sulfonylpropan-2-ol
CID 115476457

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol (CID 115476729) is 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)CS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is ZSNHMXJZZPMFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-10(2)7-15-8-12(16)9-19(17,18)13-5-3-4-11(14)6-13/h3-6,10,12,15-16H,7-9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol?
1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 350.28 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 115476729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).