N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

C24H30N4O6S — CID 24686712

IUPACN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C24H30N4O6S/c1-4-33-22-14-18(10-11-21(22)34-17-23(29)27(2)3)16-25-26-24(30)19-8-7-9-20(15-19)35(31,32)28-12-5-6-13-28/h7-11,14-16H,4-6,12-13,17H2,1-3H3,(H,26,30)/b25-16+
InChIKeyQTSVQALGZFVMQR-PCLIKHOPSA-N
MW502.59 g/mol
LogP2.10
Rot. Bonds10

About N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 24686712) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID24686712
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC NameN-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(=O)N(C)C
InChIInChI=1S/C24H30N4O6S/c1-4-33-22-14-18(10-11-21(22)34-17-23(29)27(2)3)16-25-26-24(30)19-8-7-9-20(15-19)35(31,32)28-12-5-6-13-28/h7-11,14-16H,4-6,12-13,17H2,1-3H3,(H,26,30)/b25-16+
InChIKeyQTSVQALGZFVMQR-PCLIKHOPSA-N
XLogP2.10
TPSA117.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 24686712) is N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is CCOc1cc(/C=N/NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCC(=O)N(C)C.
What is the InChIKey of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QTSVQALGZFVMQR-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-4-33-22-14-18(10-11-21(22)34-17-23(29)27(2)3)16-25-26-24(30)19-8-7-9-20(15-19)35(31,32)28-12-5-6-13-28/h7-11,14-16H,4-6,12-13,17H2,1-3H3,(H,26,30)/b25-16+.
What are the key properties of N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 502.59 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 24686712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).