2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide

C13H11Br2NO3S2 — CID 102739058

IUPAC2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide
SMILESO=S(=O)(N[C@@H]1c2ccccc2C[C@@H]1O)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2NO3S2/c14-11-6-10(13(15)20-11)21(18,19)16-12-8-4-2-1-3-7(8)5-9(12)17/h1-4,6,9,12,16-17H,5H2/t9-,12+/m0/s1
InChIKeyJWPVDYSRZCHCMG-JOYOIKCWSA-N
MW453.18 g/mol
LogP3.21
Rot. Bonds3

About 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide

2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide (PubChem CID 102739058) has the molecular formula C13H11Br2NO3S2 and a molecular weight of 453.18 g/mol. Its IUPAC name is 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide
PubChem CID102739058
Molecular FormulaC13H11Br2NO3S2
Molecular Weight453.18 g/mol
Exact Mass450.85
IUPAC Name2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide
SMILESO=S(=O)(N[C@@H]1c2ccccc2C[C@@H]1O)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2NO3S2/c14-11-6-10(13(15)20-11)21(18,19)16-12-8-4-2-1-3-7(8)5-9(12)17/h1-4,6,9,12,16-17H,5H2/t9-,12+/m0/s1
InChIKeyJWPVDYSRZCHCMG-JOYOIKCWSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.18
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-sulfonamide
CID 6736413
5-bromo-4-chloro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiophene-2-sulfonamide
CID 80577493
2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
CID 103825572
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-sulfonamide
CID 103825580
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684497
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 103684490
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 61367599
5-cyano-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-2-sulfonamide
CID 106272528
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 97245674
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847936
5-(benzenesulfonyl)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 129394853
2-(4-aminophenoxy)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzenesulfonamide
CID 89047380

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide (CID 102739058) is 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide is O=S(=O)(N[C@@H]1c2ccccc2C[C@@H]1O)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide?
The InChIKey is JWPVDYSRZCHCMG-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H11Br2NO3S2/c14-11-6-10(13(15)20-11)21(18,19)16-12-8-4-2-1-3-7(8)5-9(12)17/h1-4,6,9,12,16-17H,5H2/t9-,12+/m0/s1.
What are the key properties of 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide?
2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide has a molecular weight of 453.18 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiophene-3-sulfonamide is sourced from PubChem (CID 102739058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).