[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone

C18H17ClN2O3S — CID 90629745

IUPAC[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H17ClN2O3S/c19-16-7-2-1-6-15(16)17-8-9-20(10-11-25-17)18(22)13-4-3-5-14(12-13)21(23)24/h1-7,12,17H,8-11H2
InChIKeyQYNRQLCALNVXCP-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.57
Rot. Bonds3

About [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone (PubChem CID 90629745) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
PubChem CID90629745
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H17ClN2O3S/c19-16-7-2-1-6-15(16)17-8-9-20(10-11-25-17)18(22)13-4-3-5-14(12-13)21(23)24/h1-7,12,17H,8-11H2
InChIKeyQYNRQLCALNVXCP-UHFFFAOYSA-N
XLogP4.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90632150
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 99878644
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
1,3-benzothiazol-6-yl-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 99903888
1,3-benzothiazol-6-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 72720390
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169073
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone (CID 90629745) is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is QYNRQLCALNVXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-16-7-2-1-6-15(16)17-8-9-20(10-11-25-17)18(22)13-4-3-5-14(12-13)21(23)24/h1-7,12,17H,8-11H2.
What are the key properties of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone?
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 376.87 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 90629745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).