N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide

C30H38N2O3S — CID 54446236

IUPACN-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide
SMILESCCC(=C(c1ccccc1)c1cccc(N(CCN(CC)CC)S(C)(=O)=O)c1)c1ccc(OC)cc1
InChIInChI=1S/C30H38N2O3S/c1-6-29(24-17-19-28(35-4)20-18-24)30(25-13-10-9-11-14-25)26-15-12-16-27(23-26)32(36(5,33)34)22-21-31(7-2)8-3/h9-20,23H,6-8,21-22H2,1-5H3
InChIKeyWRSQVDGIICNIMI-UHFFFAOYSA-N
MW506.71 g/mol
LogP6.17
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide

N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide (PubChem CID 54446236) has the molecular formula C30H38N2O3S and a molecular weight of 506.71 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide
PubChem CID54446236
Molecular FormulaC30H38N2O3S
Molecular Weight506.71 g/mol
Exact Mass506.26
IUPAC NameN-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide
SMILESCCC(=C(c1ccccc1)c1cccc(N(CCN(CC)CC)S(C)(=O)=O)c1)c1ccc(OC)cc1
InChIInChI=1S/C30H38N2O3S/c1-6-29(24-17-19-28(35-4)20-18-24)30(25-13-10-9-11-14-25)26-15-12-16-27(23-26)32(36(5,33)34)22-21-31(7-2)8-3/h9-20,23H,6-8,21-22H2,1-5H3
InChIKeyWRSQVDGIICNIMI-UHFFFAOYSA-N
XLogP6.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-N-[4-[1-(3-methoxyphenyl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]methanesulfonamide
CID 54395800
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
4-methoxy-N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]benzamide
CID 113070434
N-ethyl-3-(3-methoxy-N-methylsulfonylanilino)-N-phenylpropanamide
CID 113144633
4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
CID 139774948
(E)-3-[4-[(Z)-1-(4-methoxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enal
CID 89258153
[3-methoxy-5-[(E)-2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]boronic acid
CID 164810567
1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
CID 46934876
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate
CID 70442648

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide (CID 54446236) is N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide is CCC(=C(c1ccccc1)c1cccc(N(CCN(CC)CC)S(C)(=O)=O)c1)c1ccc(OC)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide?
The InChIKey is WRSQVDGIICNIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3S/c1-6-29(24-17-19-28(35-4)20-18-24)30(25-13-10-9-11-14-25)26-15-12-16-27(23-26)32(36(5,33)34)22-21-31(7-2)8-3/h9-20,23H,6-8,21-22H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide?
N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide has a molecular weight of 506.71 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[3-[2-(4-methoxyphenyl)-1-phenylbut-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 54446236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).