2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide

C26H26N4O5S — CID 135399794

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(c2ccc(C)cc2)C(C)C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H26N4O5S/c1-4-35-20-13-15-21(16-14-20)36(33,34)30(19-11-9-17(2)10-12-19)18(3)25(31)29-28-24-22-7-5-6-8-23(22)27-26(24)32/h5-16,18,27,32H,4H2,1-3H3/b29-28+
InChIKeyVHMFALODACXGCM-ZQHSETAFSA-N
MW506.58 g/mol
LogP5.47
Rot. Bonds8

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide (PubChem CID 135399794) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide
PubChem CID135399794
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(c2ccc(C)cc2)C(C)C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1
InChIInChI=1S/C26H26N4O5S/c1-4-35-20-13-15-21(16-14-20)36(33,34)30(19-11-9-17(2)10-12-19)18(3)25(31)29-28-24-22-7-5-6-8-23(22)27-26(24)32/h5-16,18,27,32H,4H2,1-3H3/b29-28+
InChIKeyVHMFALODACXGCM-ZQHSETAFSA-N
XLogP5.47
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide (CID 135399794) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide is CCOc1ccc(S(=O)(=O)N(c2ccc(C)cc2)C(C)C(=O)/N=N/c2c(O)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide?
The InChIKey is VHMFALODACXGCM-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-4-35-20-13-15-21(16-14-20)36(33,34)30(19-11-9-17(2)10-12-19)18(3)25(31)29-28-24-22-7-5-6-8-23(22)27-26(24)32/h5-16,18,27,32H,4H2,1-3H3/b29-28+.
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide has a molecular weight of 506.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]propanamide is sourced from PubChem (CID 135399794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).