3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide

C19H21N3O3S — CID 46224715

IUPAC3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide
SMILESCc1nn(C(=O)/C=C/c2cccc(S(N)(=O)=O)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H21N3O3S/c1-11-17-15(10-14-18(17)19(14,2)3)22(21-11)16(23)8-7-12-5-4-6-13(9-12)26(20,24)25/h4-9,14,18H,10H2,1-3H3,(H2,20,24,25)/b8-7+/t14-,18-/m1/s1
InChIKeyPUTFWTSPTVZYFR-WXVPVVBVSA-N
MW371.46 g/mol
LogP2.49
Rot. Bonds3

About 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide

3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide (PubChem CID 46224715) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide
PubChem CID46224715
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide
SMILESCc1nn(C(=O)/C=C/c2cccc(S(N)(=O)=O)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H21N3O3S/c1-11-17-15(10-14-18(17)19(14,2)3)22(21-11)16(23)8-7-12-5-4-6-13(9-12)26(20,24)25/h4-9,14,18H,10H2,1-3H3,(H2,20,24,25)/b8-7+/t14-,18-/m1/s1
InChIKeyPUTFWTSPTVZYFR-WXVPVVBVSA-N
XLogP2.49
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide with MolForge

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Related Compounds

3-(Phenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydro-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-propenone
CID 11869937
(E)-3-[3-(trifluoromethyl)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46224714
4-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide
CID 46224716
(E)-3-(4-phenylphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 46225284
(E)-3-(2,5-difluorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 72793715
(E)-3-Phenyl-1-(3,4,4-trimethyl-3B,4,4A,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-C]pyrazol-1-YL)-2-propen-1-one
CID 5723975
3-Phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one
CID 2856161
(E)-3-phenyl-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 7065414
(E)-3-phenyl-1-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 7065415
(E)-3-phenyl-1-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 11869936
3-phenyl-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 163070202
3-phenyl-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 171156948

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide?
The IUPAC name of 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide (CID 46224715) is 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide.
What is the SMILES notation for 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide?
The canonical SMILES for 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide is Cc1nn(C(=O)/C=C/c2cccc(S(N)(=O)=O)c2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide?
The InChIKey is PUTFWTSPTVZYFR-WXVPVVBVSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-17-15(10-14-18(17)19(14,2)3)22(21-11)16(23)8-7-12-5-4-6-13(9-12)26(20,24)25/h4-9,14,18H,10H2,1-3H3,(H2,20,24,25)/b8-7+/t14-,18-/m1/s1.
What are the key properties of 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide?
3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide has a molecular weight of 371.46 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxo-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 46224715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).