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

C17H16ClN3O5S — CID 7499095

IUPACN-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C17H16ClN3O5S/c18-15-11-14(21(23)24)6-7-16(15)19-17(22)12-4-3-5-13(10-12)20-8-1-2-9-27(20,25)26/h3-7,10-11H,1-2,8-9H2,(H,19,22)
InChIKeyJDVQCOOXCJUKEI-UHFFFAOYSA-N
MW409.85 g/mol
LogP3.43
Rot. Bonds4

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

N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide (PubChem CID 7499095) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
PubChem CID7499095
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC NameN-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C17H16ClN3O5S/c18-15-11-14(21(23)24)6-7-16(15)19-17(22)12-4-3-5-13(10-12)20-8-1-2-9-27(20,25)26/h3-7,10-11H,1-2,8-9H2,(H,19,22)
InChIKeyJDVQCOOXCJUKEI-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)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7498981
3-chloro-N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482859
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
3-chloro-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505513
3-(1,1-dioxothiazinan-2-yl)-N-(2-methoxyphenyl)benzamide
CID 7686104
N-(3,5-dichlorophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 24592557
N-(4-chloro-2-pyrrol-1-ylphenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 56530330
N-(2,4-dimethoxyphenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7686036
N-(4-amino-3,5-dichlorophenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 41492455
N-[2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]phenyl]pyrrolidine-1-carboxamide
CID 55972575
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-fluorophenyl)benzamide
CID 51309461
3-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)benzamide
CID 7686047

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide (CID 7499095) is N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(N2CCCCS2(=O)=O)c1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide?
The InChIKey is JDVQCOOXCJUKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c18-15-11-14(21(23)24)6-7-16(15)19-17(22)12-4-3-5-13(10-12)20-8-1-2-9-27(20,25)26/h3-7,10-11H,1-2,8-9H2,(H,19,22).
What are the key properties of N-(2-chloro-4-nitrophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide?
N-(2-chloro-4-nitrophenyl)-3-(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)-3-(1,1-dioxothiazinan-2-yl)benzamide is sourced from PubChem (CID 7499095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).