N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide

C25H25NO7S — CID 102467572

IUPACN-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCO)C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H25NO7S/c1-16-2-6-19(7-3-16)34(28,29)26-20(10-11-27)25(17-4-8-21-23(12-17)32-14-30-21)18-5-9-22-24(13-18)33-15-31-22/h2-9,12-13,20,25-27H,10-11,14-15H2,1H3/t20-/m0/s1
InChIKeyOKLGAPXTVJHDBT-FQEVSTJZSA-N
MW483.54 g/mol
LogP3.31
Rot. Bonds8

About N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 102467572) has the molecular formula C25H25NO7S and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID102467572
Molecular FormulaC25H25NO7S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC NameN-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCO)C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H25NO7S/c1-16-2-6-19(7-3-16)34(28,29)26-20(10-11-27)25(17-4-8-21-23(12-17)32-14-30-21)18-5-9-22-24(13-18)33-15-31-22/h2-9,12-13,20,25-27H,10-11,14-15H2,1H3/t20-/m0/s1
InChIKeyOKLGAPXTVJHDBT-FQEVSTJZSA-N
XLogP3.31
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
N-[(S)-1,3-benzodioxol-5-yl(furan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 134950960
N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 103836253
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 55483478
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643188
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide
CID 102389637
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
CID 38255043

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide (CID 102467572) is N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CCO)C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is OKLGAPXTVJHDBT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25NO7S/c1-16-2-6-19(7-3-16)34(28,29)26-20(10-11-27)25(17-4-8-21-23(12-17)32-14-30-21)18-5-9-22-24(13-18)33-15-31-22/h2-9,12-13,20,25-27H,10-11,14-15H2,1H3/t20-/m0/s1.
What are the key properties of N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 483.54 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102467572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).