1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone

C20H21N3O4S — CID 36615348

IUPAC1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21N3O4S/c24-19(15-28-18-9-7-17(8-10-18)23(26)27)21-11-4-12-22(14-13-21)20(25)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
InChIKeyZRZRWGRQVTWMMC-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.06
Rot. Bonds5

About 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 36615348) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
PubChem CID36615348
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C20H21N3O4S/c24-19(15-28-18-9-7-17(8-10-18)23(26)27)21-11-4-12-22(14-13-21)20(25)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
InChIKeyZRZRWGRQVTWMMC-UHFFFAOYSA-N
XLogP3.06
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone (CID 36615348) is 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is ZRZRWGRQVTWMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19(15-28-18-9-7-17(8-10-18)23(26)27)21-11-4-12-22(14-13-21)20(25)16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2.
What are the key properties of 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone?
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 399.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 36615348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).