2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide

C26H25ClN4O4S — CID 135414288

IUPAC2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25ClN4O4S/c1-26(2,3)17-8-14-20(15-9-17)36(34,35)31(19-12-10-18(27)11-13-19)16-23(32)29-30-24-21-6-4-5-7-22(21)28-25(24)33/h4-15,28,33H,16H2,1-3H3/b30-29+
InChIKeySCCNWWMOSQXRON-QVIHXGFCSA-N
MW525.03 g/mol
LogP6.33
Rot. Bonds6

About 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide

2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (PubChem CID 135414288) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide.

Molecular Properties

Compound Name2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
PubChem CID135414288
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Name2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25ClN4O4S/c1-26(2,3)17-8-14-20(15-9-17)36(34,35)31(19-12-10-18(27)11-13-19)16-23(32)29-30-24-21-6-4-5-7-22(21)28-25(24)33/h4-15,28,33H,16H2,1-3H3/b30-29+
InChIKeySCCNWWMOSQXRON-QVIHXGFCSA-N
XLogP6.33
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide (CID 135414288) is 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)/N=N/c2c(O)[nH]c3ccccc23)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
The InChIKey is SCCNWWMOSQXRON-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-26(2,3)17-8-14-20(15-9-17)36(34,35)31(19-12-10-18(27)11-13-19)16-23(32)29-30-24-21-6-4-5-7-22(21)28-25(24)33/h4-15,28,33H,16H2,1-3H3/b30-29+.
What are the key properties of 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide?
2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide has a molecular weight of 525.03 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-tert-butylphenyl)sulfonyl-4-chloroanilino)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 135414288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).