4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide

C10H14BrNO3S — CID 91660890

IUPAC4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)N[C@@H](C)CO
InChIInChI=1S/C10H14BrNO3S/c1-7-5-9(11)3-4-10(7)16(14,15)12-8(2)6-13/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1
InChIKeyCTVWRVWPPXKATM-QMMMGPOBSA-N
MW308.20 g/mol
LogP1.42
Rot. Bonds4

About 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide

4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 91660890) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide
PubChem CID91660890
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Name4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cc(Br)ccc1S(=O)(=O)N[C@@H](C)CO
InChIInChI=1S/C10H14BrNO3S/c1-7-5-9(11)3-4-10(7)16(14,15)12-8(2)6-13/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1
InChIKeyCTVWRVWPPXKATM-QMMMGPOBSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide (CID 91660890) is 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide is Cc1cc(Br)ccc1S(=O)(=O)N[C@@H](C)CO.
What is the InChIKey of 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is CTVWRVWPPXKATM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c1-7-5-9(11)3-4-10(7)16(14,15)12-8(2)6-13/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide?
4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 308.20 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 91660890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).