(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone

C18H18N2O5S — CID 121191873

IUPAC(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H18N2O5S/c21-18(15-6-8-16(9-7-15)20(22)23)19-11-10-17(26(24,25)13-12-19)14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyDFYALBXDGCUMII-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.60
Rot. Bonds3

About (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone (PubChem CID 121191873) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
PubChem CID121191873
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H18N2O5S/c21-18(15-6-8-16(9-7-15)20(22)23)19-11-10-17(26(24,25)13-12-19)14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyDFYALBXDGCUMII-UHFFFAOYSA-N
XLogP2.60
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.60
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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Related Compounds

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 121192050
4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 121191916
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191876
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191850
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
CID 129357071
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone (CID 121191873) is (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone?
The InChIKey is DFYALBXDGCUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18(15-6-8-16(9-7-15)20(22)23)19-11-10-17(26(24,25)13-12-19)14-4-2-1-3-5-14/h1-9,17H,10-13H2.
What are the key properties of (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone?
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone has a molecular weight of 374.42 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 121191873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).