3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea

C25H24Cl2N4O4S — CID 19076557

IUPAC3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1(c2ccccc2Cl)C(=O)N(S(=O)(=O)c2ccc(N)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C25H24Cl2N4O4S/c1-3-30(4-2)24(33)29-25(19-7-5-6-8-21(19)27)20-15-16(26)9-14-22(20)31(23(25)32)36(34,35)18-12-10-17(28)11-13-18/h5-15H,3-4,28H2,1-2H3,(H,29,33)
InChIKeyKMCRRPZNLZRHCL-UHFFFAOYSA-N
MW547.46 g/mol
LogP4.61
Rot. Bonds6

About 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea

3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea (PubChem CID 19076557) has the molecular formula C25H24Cl2N4O4S and a molecular weight of 547.46 g/mol. Its IUPAC name is 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea
PubChem CID19076557
Molecular FormulaC25H24Cl2N4O4S
Molecular Weight547.46 g/mol
Exact Mass546.09
IUPAC Name3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1(c2ccccc2Cl)C(=O)N(S(=O)(=O)c2ccc(N)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C25H24Cl2N4O4S/c1-3-30(4-2)24(33)29-25(19-7-5-6-8-21(19)27)20-15-16(26)9-14-22(20)31(23(25)32)36(34,35)18-12-10-17(28)11-13-18/h5-15H,3-4,28H2,1-2H3,(H,29,33)
InChIKeyKMCRRPZNLZRHCL-UHFFFAOYSA-N
XLogP4.61
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.46
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea?
The IUPAC name of 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea (CID 19076557) is 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea.
What is the SMILES notation for 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea?
The canonical SMILES for 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea is CCN(CC)C(=O)NC1(c2ccccc2Cl)C(=O)N(S(=O)(=O)c2ccc(N)cc2)c2ccc(Cl)cc21.
What is the InChIKey of 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea?
The InChIKey is KMCRRPZNLZRHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4S/c1-3-30(4-2)24(33)29-25(19-7-5-6-8-21(19)27)20-15-16(26)9-14-22(20)31(23(25)32)36(34,35)18-12-10-17(28)11-13-18/h5-15H,3-4,28H2,1-2H3,(H,29,33).
What are the key properties of 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea?
3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea has a molecular weight of 547.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminophenyl)sulfonyl-5-chloro-3-(2-chlorophenyl)-2-oxoindol-3-yl]-1,1-diethylurea is sourced from PubChem (CID 19076557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).