(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone

C18H17ClN2O5S — CID 121191876

IUPAC(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H17ClN2O5S/c19-14-6-7-16(21(23)24)15(12-14)18(22)20-9-8-17(27(25,26)11-10-20)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2
InChIKeyVFTRYOBNOISTPC-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.25
Rot. Bonds3

About (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone

(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 121191876) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID121191876
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H17ClN2O5S/c19-14-6-7-16(21(23)24)15(12-14)18(22)20-9-8-17(27(25,26)11-10-20)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2
InChIKeyVFTRYOBNOISTPC-UHFFFAOYSA-N
XLogP3.25
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.25
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'}

Analyze (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(5-chloro-2-nitrophenyl)-(2-phenylmorpholin-4-yl)methanone
CID 16894667
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone (CID 121191876) is (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is VFTRYOBNOISTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c19-14-6-7-16(21(23)24)15(12-14)18(22)20-9-8-17(27(25,26)11-10-20)13-4-2-1-3-5-13/h1-7,12,17H,8-11H2.
What are the key properties of (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone?
(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 408.86 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 121191876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).