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

C19H21N3O3S — CID 46224716

IUPAC4-[(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/c2ccc(S(N)(=O)=O)cc2)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)9-6-12-4-7-13(8-5-12)26(20,24)25/h4-9,14,18H,10H2,1-3H3,(H2,20,24,25)/b9-6+/t14-,18-/m1/s1
InChIKeyRAIDYGQDVPGIRK-NYBJAGPHSA-N
MW371.46 g/mol
LogP2.49
Rot. Bonds3

About 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

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 (PubChem CID 46224716) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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 CID46224716
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-[(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/c2ccc(S(N)(=O)=O)cc2)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)9-6-12-4-7-13(8-5-12)26(20,24)25/h4-9,14,18H,10H2,1-3H3,(H2,20,24,25)/b9-6+/t14-,18-/m1/s1
InChIKeyRAIDYGQDVPGIRK-NYBJAGPHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C(=O)/C=C/c2ccc(S(N)(=O)=O)cc2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of 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?
The InChIKey is RAIDYGQDVPGIRK-NYBJAGPHSA-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)9-6-12-4-7-13(8-5-12)26(20,24)25/h4-9,14,18H,10H2,1-3H3,(H2,20,24,25)/b9-6+/t14-,18-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 46224716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).