(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide

C25H33N3O8S — CID 56682884

IUPAC(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccc(OC)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H29N3O4S.C4H4O4/c1-5-23(6-2)15-16-24(19-11-13-20(28-3)14-12-19)21(25)17-7-9-18(10-8-17)22-29(4,26)27;5-3(6)1-2-4(7)8/h7-14,22H,5-6,15-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYIYJUYJQECQFGU-WLHGVMLRSA-N
MW535.62 g/mol
LogP2.77
Rot. Bonds12

About (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide

(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide (PubChem CID 56682884) has the molecular formula C25H33N3O8S and a molecular weight of 535.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide
PubChem CID56682884
Molecular FormulaC25H33N3O8S
Molecular Weight535.62 g/mol
Exact Mass535.20
IUPAC Name(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccc(OC)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H29N3O4S.C4H4O4/c1-5-23(6-2)15-16-24(19-11-13-20(28-3)14-12-19)21(25)17-7-9-18(10-8-17)22-29(4,26)27;5-3(6)1-2-4(7)8/h7-14,22H,5-6,15-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYIYJUYJQECQFGU-WLHGVMLRSA-N
XLogP2.77
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hexadecyl-4-methoxy-N-phenylbenzamide
CID 13203872
3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
CID 61008573
N-(4-butoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(methanesulfonamido)benzamide
CID 19855912
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-N-methylbenzamide
CID 70967812
N-(4-methoxyphenyl)-N-[3-(methylamino)propyl]benzamide
CID 14872039
4-methoxy-N-[3-(methylamino)propyl]-N-phenylbenzamide
CID 14872044
4-(butylsulfonylamino)-N-(3-chloro-4-methoxyphenyl)-N-[2-[ethyl(heptyl)amino]ethyl]benzamide;hydrochloride
CID 19855934
N-[2-(diethylamino)ethyl]-4-[(4-methoxybenzoyl)amino]benzamide
CID 4677770
N-ethyl-4-[[2-(4-methoxyanilino)acetyl]amino]-N-phenylbenzamide
CID 54812554
(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 70301359
N-[2-(dicyclohexylamino)-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)benzamide
CID 10697594
4-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41003908

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide (CID 56682884) is (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide is CCN(CC)CCN(C(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccc(OC)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide?
The InChIKey is YIYJUYJQECQFGU-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H29N3O4S.C4H4O4/c1-5-23(6-2)15-16-24(19-11-13-20(28-3)14-12-19)21(25)17-7-9-18(10-8-17)22-29(4,26)27;5-3(6)1-2-4(7)8/h7-14,22H,5-6,15-16H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide?
(E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide has a molecular weight of 535.62 g/mol, XLogP of 2.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-4-(methanesulfonamido)-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 56682884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).