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

C16H17N3O5S — CID 55711111

IUPACN-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2ccccc2NS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S/c1-11-9-12(7-8-15(11)19(21)22)16(20)17-10-13-5-3-4-6-14(13)18-25(2,23)24/h3-9,18H,10H2,1-2H3,(H,17,20)
InChIKeyBTDLANRGTGUIKU-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.20
Rot. Bonds6

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

N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide (PubChem CID 55711111) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide
PubChem CID55711111
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2ccccc2NS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5S/c1-11-9-12(7-8-15(11)19(21)22)16(20)17-10-13-5-3-4-6-14(13)18-25(2,23)24/h3-9,18H,10H2,1-2H3,(H,17,20)
InChIKeyBTDLANRGTGUIKU-UHFFFAOYSA-N
XLogP2.20
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

3-methyl-4-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8968886
N-[[2-(methanesulfonamido)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78875776
N-[[2-(methanesulfonamido)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46476318
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
3-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-4-nitrobenzamide
CID 18274650
N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 53279519
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
methyl 2-[4-[[2-(methanesulfonamido)phenyl]methylcarbamoyl]-2-methoxyphenoxy]acetate
CID 55776713
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
3-bromo-5-fluoro-N-[[2-(methanesulfonamido)phenyl]methyl]benzamide
CID 46476520

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide (CID 55711111) is N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCc2ccccc2NS(C)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is BTDLANRGTGUIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-11-9-12(7-8-15(11)19(21)22)16(20)17-10-13-5-3-4-6-14(13)18-25(2,23)24/h3-9,18H,10H2,1-2H3,(H,17,20).
What are the key properties of N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide?
N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 363.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methanesulfonamido)phenyl]methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 55711111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).