(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C11H11ClN2O5S — CID 43581677

IUPAC(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11ClN2O5S/c12-8-1-2-10(14(16)17)9(7-8)11(15)13-3-5-20(18,19)6-4-13/h1-2,7H,3-6H2
InChIKeyICLYPKDQICFHKY-UHFFFAOYSA-N
MW318.74 g/mol
LogP1.12
Rot. Bonds2

About (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 43581677) has the molecular formula C11H11ClN2O5S and a molecular weight of 318.74 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID43581677
Molecular FormulaC11H11ClN2O5S
Molecular Weight318.74 g/mol
Exact Mass318.01
IUPAC Name(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11ClN2O5S/c12-8-1-2-10(14(16)17)9(7-8)11(15)13-3-5-20(18,19)6-4-13/h1-2,7H,3-6H2
InChIKeyICLYPKDQICFHKY-UHFFFAOYSA-N
XLogP1.12
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 51.12
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

(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(5-chloro-2-nitrophenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191876
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 61051925
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 43581677) is (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCS(=O)(=O)CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is ICLYPKDQICFHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5S/c12-8-1-2-10(14(16)17)9(7-8)11(15)13-3-5-20(18,19)6-4-13/h1-2,7H,3-6H2.
What are the key properties of (5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 318.74 g/mol, XLogP of 1.12, 2 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-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 43581677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).