4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide

C18H19N3O5S — CID 7685954

IUPAC4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide
SMILESCc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C18H19N3O5S/c1-13-11-14(7-8-17(13)20-9-2-3-10-27(20,25)26)18(22)19-15-5-4-6-16(12-15)21(23)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22)
InChIKeyPWGMCMHOBNJCIP-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.09
Rot. Bonds4

About 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide

4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide (PubChem CID 7685954) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide
PubChem CID7685954
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide
SMILESCc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C18H19N3O5S/c1-13-11-14(7-8-17(13)20-9-2-3-10-27(20,25)26)18(22)19-15-5-4-6-16(12-15)21(23)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22)
InChIKeyPWGMCMHOBNJCIP-UHFFFAOYSA-N
XLogP3.09
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
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

3-(1,1-dioxothiazinan-2-yl)-4-methyl-N-(3-nitrophenyl)benzamide
CID 7686360
N-[4-(dimethylamino)phenyl]-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7658997
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-methoxybenzamide
CID 112505449
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7584549
N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-3-methylbenzamide
CID 112505554
N-(2,5-dichlorophenyl)-4-(1,1-dioxothiazinan-2-yl)-3-methylbenzamide
CID 7499082
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]pyridine-4-carboxamide
CID 112505754
N-(4-acetamidophenyl)-3-(1,1-dioxothiazinan-2-yl)-4-methylbenzamide
CID 7517052
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 7685953
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 7685921
2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-6-fluorobenzamide
CID 112505756
4-chloro-N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]benzamide
CID 112505577

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide (CID 7685954) is 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide is Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1N1CCCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide?
The InChIKey is PWGMCMHOBNJCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-13-11-14(7-8-17(13)20-9-2-3-10-27(20,25)26)18(22)19-15-5-4-6-16(12-15)21(23)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide?
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide has a molecular weight of 389.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 7685954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).