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

C17H16ClN3O5S — CID 7498981

IUPACN-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C17H16ClN3O5S/c18-15-11-14(21(23)24)7-8-16(15)19-17(22)12-3-5-13(6-4-12)20-9-1-2-10-27(20,25)26/h3-8,11H,1-2,9-10H2,(H,19,22)
InChIKeyAUYDTEXINWMADX-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.43
Rot. Bonds4

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

N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 7498981) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID7498981
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC NameN-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(N2CCCCS2(=O)=O)cc1
InChIInChI=1S/C17H16ClN3O5S/c18-15-11-14(21(23)24)7-8-16(15)19-17(22)12-3-5-13(6-4-12)20-9-1-2-10-27(20,25)26/h3-8,11H,1-2,9-10H2,(H,19,22)
InChIKeyAUYDTEXINWMADX-UHFFFAOYSA-N
XLogP3.43
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 53.43
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-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7499095
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 7483265
2-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-5-nitrobenzamide
CID 43955576
N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17016407
3-chloro-N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482859
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 18109023
N-(2-chloro-4,6-dimethylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110295534
N-(5-acetyl-2-methylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 110618406
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
3-chloro-N-(2-chloro-4-nitrophenyl)-4-hydroxybenzamide
CID 25217158
N-(2-chloro-5-nitrophenyl)-4-(piperidin-1-ylmethyl)benzamide
CID 19062952
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7584549

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide (CID 7498981) is N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(N2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is AUYDTEXINWMADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c18-15-11-14(21(23)24)7-8-16(15)19-17(22)12-3-5-13(6-4-12)20-9-1-2-10-27(20,25)26/h3-8,11H,1-2,9-10H2,(H,19,22).
What are the key properties of N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide?
N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide has a molecular weight of 409.85 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 7498981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).