N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H22N2O6S — CID 99873120

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESC[C@@](O)(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6S/c1-21(25,15-3-4-17-18(10-15)29-12-28-17)11-22-30(26,27)16-8-13-2-5-19(24)23-7-6-14(9-16)20(13)23/h3-4,8-10,22,25H,2,5-7,11-12H2,1H3/t21-/m1/s1
InChIKeyDDFZDZQYTRBZIB-OAQYLSRUSA-N
MW430.48 g/mol
LogP1.44
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 99873120) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID99873120
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESC[C@@](O)(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6S/c1-21(25,15-3-4-17-18(10-15)29-12-28-17)11-22-30(26,27)16-8-13-2-5-19(24)23-7-6-14(9-16)20(13)23/h3-4,8-10,22,25H,2,5-7,11-12H2,1H3/t21-/m1/s1
InChIKeyDDFZDZQYTRBZIB-OAQYLSRUSA-N
XLogP1.44
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 90497781
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
CID 90497830
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
CID 97104734
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90497823
N-[(2R)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 124760151
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 95982857
N-(2-methylbutan-2-yl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 46345013
N-(3,3-diphenylpropyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 16823169
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122354451
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 110291465
N-(2-hydroxy-2-phenylpropyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 121112083

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 99873120) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is C[C@@](O)(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is DDFZDZQYTRBZIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-21(25,15-3-4-17-18(10-15)29-12-28-17)11-22-30(26,27)16-8-13-2-5-19(24)23-7-6-14(9-16)20(13)23/h3-4,8-10,22,25H,2,5-7,11-12H2,1H3/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 430.48 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 99873120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).