4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate

C30H30N2O7S — CID 174463016

IUPAC4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate
SMILESCC(C)(C)OC=O.COc1cc(OC)c(-c2c3c4ccccc4n2-3)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H20N2O5S.C5H10O2/c1-31-22-14-23(32-2)19(25-24-18-5-3-4-6-20(18)27(24)25)13-16(22)9-12-21(28)15-7-10-17(11-8-15)33(26,29)30;1-5(2,3)7-4-6/h3-14H,1-2H3,(H2,26,29,30);4H,1-3H3/b12-9+;
InChIKeyJNIUBUDBDWMGSP-NBYYMMLRSA-N
MW562.64 g/mol
LogP5.13
Rot. Bonds8

About 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate

4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate (PubChem CID 174463016) has the molecular formula C30H30N2O7S and a molecular weight of 562.64 g/mol. Its IUPAC name is 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate.

Molecular Properties

Compound Name4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate
PubChem CID174463016
Molecular FormulaC30H30N2O7S
Molecular Weight562.64 g/mol
Exact Mass562.18
IUPAC Name4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate
SMILESCC(C)(C)OC=O.COc1cc(OC)c(-c2c3c4ccccc4n2-3)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H20N2O5S.C5H10O2/c1-31-22-14-23(32-2)19(25-24-18-5-3-4-6-20(18)27(24)25)13-16(22)9-12-21(28)15-7-10-17(11-8-15)33(26,29)30;1-5(2,3)7-4-6/h3-14H,1-2H3,(H2,26,29,30);4H,1-3H3/b12-9+;
InChIKeyJNIUBUDBDWMGSP-NBYYMMLRSA-N
XLogP5.13
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
CID 10322199
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
CID 10173610
3-(2-methoxy-5-methylsulfonylphenyl)-1-phenylprop-2-en-1-one
CID 54356724
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate
CID 58800224
N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide
CID 11191334
N-(2-aminoethyl)-4-[(E)-3-(2,4-dimethoxy-5-thiophen-2-ylphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
CID 140513093
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 11421699
(E)-1-(4-aminophenyl)-3-[2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one
CID 18178587
4-[(E)-3-(2,4-dimethoxy-5-pyrimidin-5-ylphenyl)prop-2-enoyl]benzoic acid
CID 21041613
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate
CID 58800222
CID 69490416
CID 69490416
CID 172861322
CID 172861322

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate?
The IUPAC name of 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate (CID 174463016) is 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate.
What is the SMILES notation for 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate?
The canonical SMILES for 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate is CC(C)(C)OC=O.COc1cc(OC)c(-c2c3c4ccccc4n2-3)cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate?
The InChIKey is JNIUBUDBDWMGSP-NBYYMMLRSA-N. The full InChI is InChI=1S/C25H20N2O5S.C5H10O2/c1-31-22-14-23(32-2)19(25-24-18-5-3-4-6-20(18)27(24)25)13-16(22)9-12-21(28)15-7-10-17(11-8-15)33(26,29)30;1-5(2,3)7-4-6/h3-14H,1-2H3,(H2,26,29,30);4H,1-3H3/b12-9+;.
What are the key properties of 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate?
4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate has a molecular weight of 562.64 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-(7-azatricyclo[4.3.0.07,9]nona-1,3,5,8-tetraen-8-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide;tert-butyl formate is sourced from PubChem (CID 174463016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).