4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline

C21H29N3O3S — CID 144697590

IUPAC4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline
SMILES[H]/N=C(C(=C\C=C)\C=C(/C)N(C)CCOC)/c1cc(S(=O)(=O)C2CC2)ccc1N
InChIInChI=1S/C21H29N3O3S/c1-5-6-16(13-15(2)24(3)11-12-27-4)21(23)19-14-18(9-10-20(19)22)28(25,26)17-7-8-17/h5-6,9-10,13-14,17,23H,1,7-8,11-12,22H2,2-4H3/b15-13+,16-6+,23-21+
InChIKeyQAHXOLUYSMJBDF-DLWKEFOHSA-N
MW403.55 g/mol
LogP3.17
Rot. Bonds10

About 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline

4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline (PubChem CID 144697590) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline.

Molecular Properties

Compound Name4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline
PubChem CID144697590
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline
SMILES[H]/N=C(C(=C\C=C)\C=C(/C)N(C)CCOC)/c1cc(S(=O)(=O)C2CC2)ccc1N
InChIInChI=1S/C21H29N3O3S/c1-5-6-16(13-15(2)24(3)11-12-27-4)21(23)19-14-18(9-10-20(19)22)28(25,26)17-7-8-17/h5-6,9-10,13-14,17,23H,1,7-8,11-12,22H2,2-4H3/b15-13+,16-6+,23-21+
InChIKeyQAHXOLUYSMJBDF-DLWKEFOHSA-N
XLogP3.17
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline?
The IUPAC name of 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline (CID 144697590) is 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline.
What is the SMILES notation for 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline?
The canonical SMILES for 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline is [H]/N=C(C(=C\C=C)\C=C(/C)N(C)CCOC)/c1cc(S(=O)(=O)C2CC2)ccc1N.
What is the InChIKey of 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline?
The InChIKey is QAHXOLUYSMJBDF-DLWKEFOHSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-6-16(13-15(2)24(3)11-12-27-4)21(23)19-14-18(9-10-20(19)22)28(25,26)17-7-8-17/h5-6,9-10,13-14,17,23H,1,7-8,11-12,22H2,2-4H3/b15-13+,16-6+,23-21+.
What are the key properties of 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline?
4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline has a molecular weight of 403.55 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylsulfonyl-2-[(2E)-2-[(E)-2-[2-methoxyethyl(methyl)amino]prop-1-enyl]penta-2,4-dienimidoyl]aniline is sourced from PubChem (CID 144697590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).