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

C11H11ClN2O5S — CID 43581675

IUPAC(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11ClN2O5S/c12-10-2-1-8(14(16)17)7-9(10)11(15)13-3-5-20(18,19)6-4-13/h1-2,7H,3-6H2
InChIKeyBOFKRCQLPVJAGH-UHFFFAOYSA-N
MW318.74 g/mol
LogP1.12
Rot. Bonds2

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

(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 43581675) has the molecular formula C11H11ClN2O5S and a molecular weight of 318.74 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID43581675
Molecular FormulaC11H11ClN2O5S
Molecular Weight318.74 g/mol
Exact Mass318.01
IUPAC Name(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCS(=O)(=O)CC1
InChIInChI=1S/C11H11ClN2O5S/c12-10-2-1-8(14(16)17)7-9(10)11(15)13-3-5-20(18,19)6-4-13/h1-2,7H,3-6H2
InChIKeyBOFKRCQLPVJAGH-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

(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677
(5-amino-2-chlorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581076
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 56518506
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
(2-chloro-5-nitrophenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 25492012
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 43581675) is (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCS(=O)(=O)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is BOFKRCQLPVJAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5S/c12-10-2-1-8(14(16)17)7-9(10)11(15)13-3-5-20(18,19)6-4-13/h1-2,7H,3-6H2.
What are the key properties of (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
(2-chloro-5-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 (2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 43581675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).