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

C19H20ClN3O6S — CID 2907806

IUPAC2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C19H20ClN3O6S/c1-12-10-22(11-13(2)29-12)30(27,28)14-7-8-16(20)15(9-14)19(24)21-17-5-3-4-6-18(17)23(25)26/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)
InChIKeyMKGZZZMJXBMWSR-UHFFFAOYSA-N
MW453.90 g/mol
LogP3.30
Rot. Bonds5

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

2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide (PubChem CID 2907806) has the molecular formula C19H20ClN3O6S and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide
PubChem CID2907806
Molecular FormulaC19H20ClN3O6S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC Name2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C19H20ClN3O6S/c1-12-10-22(11-13(2)29-12)30(27,28)14-7-8-16(20)15(9-14)19(24)21-17-5-3-4-6-18(17)23(25)26/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)
InChIKeyMKGZZZMJXBMWSR-UHFFFAOYSA-N
XLogP3.30
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.30
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

N-(1,3-benzothiazol-2-yl)-2-chloro-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26370645
N-(2-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40844699
2-chloro-N-(2-methylphenyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591320
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-2-(2-nitrophenyl)acetamide
CID 26863026
N-(2-chloro-4-methylphenyl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 7926672
N-(3-chloro-2-methylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 18074383
N-(2-chloro-4-methylphenyl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 7926671
2-chloro-N-(2-methyl-3-nitrophenyl)-5-methylsulfonylbenzamide
CID 43012309
2-methyl-N-(2-methyl-3-nitrophenyl)-5-morpholin-4-ylsulfonylbenzamide
CID 9398216
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluoro-3-nitrophenyl)benzamide
CID 46520259
(2S,6S)-4-(4-chloro-3-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 39730574
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2,3,5-trichlorophenyl)benzamide
CID 42559699

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide?
The IUPAC name of 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide (CID 2907806) is 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide.
What is the SMILES notation for 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide?
The canonical SMILES for 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide is CC1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide?
The InChIKey is MKGZZZMJXBMWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O6S/c1-12-10-22(11-13(2)29-12)30(27,28)14-7-8-16(20)15(9-14)19(24)21-17-5-3-4-6-18(17)23(25)26/h3-9,12-13H,10-11H2,1-2H3,(H,21,24).
What are the key properties of 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide?
2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide has a molecular weight of 453.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-nitrophenyl)benzamide is sourced from PubChem (CID 2907806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).