N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide

C20H20N4O6S — CID 55457881

IUPACN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c2nccn2C)cc1
InChIInChI=1S/C20H20N4O6S/c1-23-11-10-21-19(23)18(13-4-7-15(30-2)8-5-13)22-20(25)14-6-9-17(31(3,28)29)16(12-14)24(26)27/h4-12,18H,1-3H3,(H,22,25)
InChIKeyOWLVTBPOBTYAQR-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.26
Rot. Bonds7

About N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide

N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 55457881) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID55457881
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC NameN-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCOc1ccc(C(NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c2nccn2C)cc1
InChIInChI=1S/C20H20N4O6S/c1-23-11-10-21-19(23)18(13-4-7-15(30-2)8-5-13)22-20(25)14-6-9-17(31(3,28)29)16(12-14)24(26)27/h4-12,18H,1-3H3,(H,22,25)
InChIKeyOWLVTBPOBTYAQR-UHFFFAOYSA-N
XLogP2.26
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3,4-dimethoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46528524
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(trifluoromethylsulfonyl)benzamide
CID 46569284
4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 26076514
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-6-methylpyridine-3-carboxamide
CID 46451083
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 46529258
4-fluoro-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 42924351
4-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 25342034
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-nitrobenzamide
CID 51269163
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 24625824
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitrobenzamide
CID 134016479
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)-3-nitrobenzamide
CID 24625712

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide (CID 55457881) is N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide is COc1ccc(C(NC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c2nccn2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is OWLVTBPOBTYAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-23-11-10-21-19(23)18(13-4-7-15(30-2)8-5-13)22-20(25)14-6-9-17(31(3,28)29)16(12-14)24(26)27/h4-12,18H,1-3H3,(H,22,25).
What are the key properties of N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide?
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 444.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 55457881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).