N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

C22H26N4O4S — CID 155543573

IUPACN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
SMILESCN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1
InChIInChI=1S/C22H26N4O4S/c1-25-11-4-12-26(14-13-25)31(29,30)18-7-2-6-17(15-18)22(28)24-23-19-10-9-16-5-3-8-20(27)21(16)19/h2-3,5-8,15,27H,4,9-14H2,1H3,(H,24,28)/b23-19+
InChIKeyLFBKEUGPTUXAFC-FCDQGJHFSA-N
MW442.54 g/mol
LogP1.80
Rot. Bonds4

About N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide (PubChem CID 155543573) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
PubChem CID155543573
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
SMILESCN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1
InChIInChI=1S/C22H26N4O4S/c1-25-11-4-12-26(14-13-25)31(29,30)18-7-2-6-17(15-18)22(28)24-23-19-10-9-16-5-3-8-20(27)21(16)19/h2-3,5-8,15,27H,4,9-14H2,1H3,(H,24,28)/b23-19+
InChIKeyLFBKEUGPTUXAFC-FCDQGJHFSA-N
XLogP1.80
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.80
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)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The IUPAC name of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide (CID 155543573) is N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide.
What is the SMILES notation for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The canonical SMILES for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide is CN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1.
What is the InChIKey of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The InChIKey is LFBKEUGPTUXAFC-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-25-11-4-12-26(14-13-25)31(29,30)18-7-2-6-17(15-18)22(28)24-23-19-10-9-16-5-3-8-20(27)21(16)19/h2-3,5-8,15,27H,4,9-14H2,1H3,(H,24,28)/b23-19+.
What are the key properties of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide is sourced from PubChem (CID 155543573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).