N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide

C20H20ClN3O5S — CID 155535122

IUPACN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H20ClN3O5S/c21-16-6-8-18(25)19-15(16)5-7-17(19)22-23-20(26)13-1-3-14(4-2-13)30(27,28)24-9-11-29-12-10-24/h1-4,6,8,25H,5,7,9-12H2,(H,23,26)/b22-17+
InChIKeyAQZLIZLFNAGMHB-OQKWZONESA-N
MW449.92 g/mol
LogP2.15
Rot. Bonds4

About N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 155535122) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID155535122
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H20ClN3O5S/c21-16-6-8-18(25)19-15(16)5-7-17(19)22-23-20(26)13-1-3-14(4-2-13)30(27,28)24-9-11-29-12-10-24/h1-4,6,8,25H,5,7,9-12H2,(H,23,26)/b22-17+
InChIKeyAQZLIZLFNAGMHB-OQKWZONESA-N
XLogP2.15
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide (CID 155535122) is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide is O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is AQZLIZLFNAGMHB-OQKWZONESA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c21-16-6-8-18(25)19-15(16)5-7-17(19)22-23-20(26)13-1-3-14(4-2-13)30(27,28)24-9-11-29-12-10-24/h1-4,6,8,25H,5,7,9-12H2,(H,23,26)/b22-17+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide?
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 449.92 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 155535122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).