(3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C22H26N2O3S — CID 7526711

IUPAC(3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1cc2c3c(c1)[C@@H](C)C(=O)N3CCC2
InChIInChI=1S/C22H26N2O3S/c1-15(2)24(14-17-8-5-4-6-9-17)28(26,27)19-12-18-10-7-11-23-21(18)20(13-19)16(3)22(23)25/h4-6,8-9,12-13,15-16H,7,10-11,14H2,1-3H3/t16-/m1/s1
InChIKeyJIIJRGRVMLHQEJ-MRXNPFEDSA-N
MW398.53 g/mol
LogP3.68
Rot. Bonds5

About (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

(3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526711) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name(3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7526711
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name(3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1cc2c3c(c1)[C@@H](C)C(=O)N3CCC2
InChIInChI=1S/C22H26N2O3S/c1-15(2)24(14-17-8-5-4-6-9-17)28(26,27)19-12-18-10-7-11-23-21(18)20(13-19)16(3)22(23)25/h4-6,8-9,12-13,15-16H,7,10-11,14H2,1-3H3/t16-/m1/s1
InChIKeyJIIJRGRVMLHQEJ-MRXNPFEDSA-N
XLogP3.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 18578020
(3R)-N-[(2S)-butan-2-yl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526762
(3R)-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7384588
6-(azepan-1-ylsulfonyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 16803352
(3S)-3-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7526732
(3S)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7384570
(3S)-3-methyl-2-oxo-N-propyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526715
N-[(4-chlorophenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584718
N-(4-chlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584720
(3R)-N-(4-bromophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 51467867
(3R)-N-(4-fluorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526812
(3S)-3-methyl-6-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 7526734

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526711) is (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CC(C)N(Cc1ccccc1)S(=O)(=O)c1cc2c3c(c1)[C@@H](C)C(=O)N3CCC2.
What is the InChIKey of (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is JIIJRGRVMLHQEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)24(14-17-8-5-4-6-9-17)28(26,27)19-12-18-10-7-11-23-21(18)20(13-19)16(3)22(23)25/h4-6,8-9,12-13,15-16H,7,10-11,14H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
(3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 398.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-3-methyl-2-oxo-N-propan-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).