N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide

C24H30N4O7S — CID 16555854

IUPACN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C24H30N4O7S/c1-4-34-22-14-18(8-9-21(22)35-17-23(29)27(2)3)16-25-26-24(30)19-6-5-7-20(15-19)36(31,32)28-10-12-33-13-11-28/h5-9,14-16H,4,10-13,17H2,1-3H3,(H,26,30)/b25-16+
InChIKeyLQEYVFMRWJVOJO-PCLIKHOPSA-N
MW518.59 g/mol
LogP1.34
Rot. Bonds10

About N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide

N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 16555854) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID16555854
Molecular FormulaC24H30N4O7S
Molecular Weight518.59 g/mol
Exact Mass518.18
IUPAC NameN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C24H30N4O7S/c1-4-34-22-14-18(8-9-21(22)35-17-23(29)27(2)3)16-25-26-24(30)19-6-5-7-20(15-19)36(31,32)28-10-12-33-13-11-28/h5-9,14-16H,4,10-13,17H2,1-3H3,(H,26,30)/b25-16+
InChIKeyLQEYVFMRWJVOJO-PCLIKHOPSA-N
XLogP1.34
TPSA126.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide (CID 16555854) is N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide is CCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)ccc1OCC(=O)N(C)C.
What is the InChIKey of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is LQEYVFMRWJVOJO-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H30N4O7S/c1-4-34-22-14-18(8-9-21(22)35-17-23(29)27(2)3)16-25-26-24(30)19-6-5-7-20(15-19)36(31,32)28-10-12-33-13-11-28/h5-9,14-16H,4,10-13,17H2,1-3H3,(H,26,30)/b25-16+.
What are the key properties of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide?
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 518.59 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 16555854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).