2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide

C20H23N3O6S — CID 16960953

IUPAC2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O6S/c1-15-18(7-4-8-19(15)23(25)26)20(24)21-13-16-5-2-3-6-17(16)14-30(27,28)22-9-11-29-12-10-22/h2-8H,9-14H2,1H3,(H,21,24)
InChIKeyDXVHCJCUYPALKT-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.00
Rot. Bonds7

About 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide

2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide (PubChem CID 16960953) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide
PubChem CID16960953
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O6S/c1-15-18(7-4-8-19(15)23(25)26)20(24)21-13-16-5-2-3-6-17(16)14-30(27,28)22-9-11-29-12-10-22/h2-8H,9-14H2,1H3,(H,21,24)
InChIKeyDXVHCJCUYPALKT-UHFFFAOYSA-N
XLogP2.00
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.00
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

2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 24541772
2,5-dimethyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 24535412
3-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 17409313
2,6-dichloro-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 112803399
(2R)-2-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119275554
3-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]furan-2-carboxamide
CID 17408204
3,5-dimethyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 25404526
5-chloro-2-hydroxy-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 18120484
N-[2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 24553156
4-fluoro-3-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 27702570
2-(methylamino)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]acetamide;hydrochloride
CID 119697573
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide (CID 16960953) is 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide is Cc1c(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide?
The InChIKey is DXVHCJCUYPALKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-15-18(7-4-8-19(15)23(25)26)20(24)21-13-16-5-2-3-6-17(16)14-30(27,28)22-9-11-29-12-10-22/h2-8H,9-14H2,1H3,(H,21,24).
What are the key properties of 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide?
2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide has a molecular weight of 433.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 16960953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).