4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide

C19H19ClFN3O6S — CID 55348490

IUPAC4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)ccc2Cl)CC(C)O1
InChIInChI=1S/C19H19ClFN3O6S/c1-11-9-23(10-12(2)30-11)31(28,29)18-7-13(3-5-15(18)20)19(25)22-17-8-14(24(26)27)4-6-16(17)21/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)
InChIKeyHAJWMPMEBRHWFQ-UHFFFAOYSA-N
MW471.89 g/mol
LogP3.44
Rot. Bonds5

About 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide (PubChem CID 55348490) has the molecular formula C19H19ClFN3O6S and a molecular weight of 471.89 g/mol. Its IUPAC name is 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide
PubChem CID55348490
Molecular FormulaC19H19ClFN3O6S
Molecular Weight471.89 g/mol
Exact Mass471.07
IUPAC Name4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)ccc2Cl)CC(C)O1
InChIInChI=1S/C19H19ClFN3O6S/c1-11-9-23(10-12(2)30-11)31(28,29)18-7-13(3-5-15(18)20)19(25)22-17-8-14(24(26)27)4-6-16(17)21/h3-8,11-12H,9-10H2,1-2H3,(H,22,25)
InChIKeyHAJWMPMEBRHWFQ-UHFFFAOYSA-N
XLogP3.44
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-chloro-N-(4-chloro-3-fluorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55796488
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 24640372
4-chloro-N-(5-chloro-2,4-dimethoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 16551113
4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2099812
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
N-(3-acetamidophenyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55335559
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-piperidin-1-ylphenyl)benzamide
CID 16545821
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-propoxyphenyl)benzamide
CID 41306963
N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 18267838
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42977391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide?
The IUPAC name of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide (CID 55348490) is 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide?
The canonical SMILES for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide is CC1CN(S(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)ccc2Cl)CC(C)O1.
What is the InChIKey of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide?
The InChIKey is HAJWMPMEBRHWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O6S/c1-11-9-23(10-12(2)30-11)31(28,29)18-7-13(3-5-15(18)20)19(25)22-17-8-14(24(26)27)4-6-16(17)21/h3-8,11-12H,9-10H2,1-2H3,(H,22,25).
What are the key properties of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide?
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide has a molecular weight of 471.89 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-fluoro-5-nitrophenyl)benzamide is sourced from PubChem (CID 55348490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).