N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide

C18H19N3O5S — CID 7584549

IUPACN-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c1-13-12-14(4-9-17(13)21(23)24)18(22)19-15-5-7-16(8-6-15)20-10-2-3-11-27(20,25)26/h4-9,12H,2-3,10-11H2,1H3,(H,19,22)
InChIKeyRCJAUIAESCZTQK-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.09
Rot. Bonds4

About N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide

N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 7584549) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID7584549
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5S/c1-13-12-14(4-9-17(13)21(23)24)18(22)19-15-5-7-16(8-6-15)20-10-2-3-11-27(20,25)26/h4-9,12H,2-3,10-11H2,1H3,(H,19,22)
InChIKeyRCJAUIAESCZTQK-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

N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 7483183
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3,5-dimethylbenzamide
CID 7424221
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methylbenzamide
CID 7627515
3-methyl-N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]-4-nitrobenzamide
CID 40922070
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3,4-difluorobenzamide
CID 7584559
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(4-fluoro-3-nitrophenyl)benzamide
CID 134059983
4-(1,1-dioxothiazinan-2-yl)-3-methyl-N-(3-nitrophenyl)benzamide
CID 7685954
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
N-(4-acetamidophenyl)-3-(1,1-dioxothiazinan-2-yl)-4-methylbenzamide
CID 7517052
3-(1,1-dioxothiazinan-2-yl)-4-methyl-N-(3-nitrophenyl)benzamide
CID 7686360
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-piperidin-1-ylbenzamide
CID 46979712
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 7482937

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide (CID 7584549) is N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is RCJAUIAESCZTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-13-12-14(4-9-17(13)21(23)24)18(22)19-15-5-7-16(8-6-15)20-10-2-3-11-27(20,25)26/h4-9,12H,2-3,10-11H2,1H3,(H,19,22).
What are the key properties of N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide?
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide 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 N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 7584549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).