[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone

C19H17ClN2O5S — CID 90630640

IUPAC[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H17ClN2O5S/c20-13-2-3-15(22(24)25)14(10-13)19(23)21-6-5-18(28-8-7-21)12-1-4-16-17(9-12)27-11-26-16/h1-4,9-10,18H,5-8,11H2
InChIKeyIHRWGTJZANNRPH-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.30
Rot. Bonds3

About [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone (PubChem CID 90630640) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone
PubChem CID90630640
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Name[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCSC(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H17ClN2O5S/c20-13-2-3-15(22(24)25)14(10-13)19(23)21-6-5-18(28-8-7-21)12-1-4-16-17(9-12)27-11-26-16/h1-4,9-10,18H,5-8,11H2
InChIKeyIHRWGTJZANNRPH-UHFFFAOYSA-N
XLogP4.30
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712
(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632699
7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630892
7-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,4-thiazepane-4-carboxamide
CID 90630918
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]propan-1-one
CID 90630573
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90630614
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 90630612
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619

Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone?
The IUPAC name of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone (CID 90630640) is [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone.
What is the SMILES notation for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone?
The canonical SMILES for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCSC(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone?
The InChIKey is IHRWGTJZANNRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c20-13-2-3-15(22(24)25)14(10-13)19(23)21-6-5-18(28-8-7-21)12-1-4-16-17(9-12)27-11-26-16/h1-4,9-10,18H,5-8,11H2.
What are the key properties of [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone?
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone has a molecular weight of 420.87 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone is sourced from PubChem (CID 90630640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).