N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide

C29H29NO6S — CID 123626686

IUPACN-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C29H29NO6S/c1-29(2)17-16-23-26(34-3)15-12-22(28(23)36-29)25(31)13-10-20-11-14-27(35-4)24(18-20)30-37(32,33)19-21-8-6-5-7-9-21/h5-18,30H,19H2,1-4H3
InChIKeyNIPIOEHNZJTZHT-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.73
Rot. Bonds9

About N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide

N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 123626686) has the molecular formula C29H29NO6S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
PubChem CID123626686
Molecular FormulaC29H29NO6S
Molecular Weight519.62 g/mol
Exact Mass519.17
IUPAC NameN-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C29H29NO6S/c1-29(2)17-16-23-26(34-3)15-12-22(28(23)36-29)25(31)13-10-20-11-14-27(35-4)24(18-20)30-37(32,33)19-21-8-6-5-7-9-21/h5-18,30H,19H2,1-4H3
InChIKeyNIPIOEHNZJTZHT-UHFFFAOYSA-N
XLogP5.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide with MolForge

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Related Compounds

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 78139157
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
CID 163710358
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 78139084
(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670531
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 77146054
(E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670532
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 78138967
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one
CID 90670529
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670519
[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
CID 123518143

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide (CID 123626686) is N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide is COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is NIPIOEHNZJTZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6S/c1-29(2)17-16-23-26(34-3)15-12-22(28(23)36-29)25(31)13-10-20-11-14-27(35-4)24(18-20)30-37(32,33)19-21-8-6-5-7-9-21/h5-18,30H,19H2,1-4H3.
What are the key properties of N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide?
N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 519.62 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 123626686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).