N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

C20H24N4O6S — CID 43923825

IUPACN-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C20H24N4O6S/c1-30-19-7-6-17(24(26)27)13-18(19)21-20(25)16-5-3-4-15(12-16)14-22-8-10-23(11-9-22)31(2,28)29/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,25)
InChIKeyQGQOOPWQCIGWFH-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.93
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide

N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (PubChem CID 43923825) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
PubChem CID43923825
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(CN2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C20H24N4O6S/c1-30-19-7-6-17(24(26)27)13-18(19)21-20(25)16-5-3-4-15(12-16)14-22-8-10-23(11-9-22)31(2,28)29/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,25)
InChIKeyQGQOOPWQCIGWFH-UHFFFAOYSA-N
XLogP1.93
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43920263
N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921508
N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43926137
N-(4-methoxyphenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919706
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 38019961
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
CID 43925690
N-(2-methoxy-5-nitrophenyl)-4-(methylsulfonylmethyl)benzamide
CID 51160494
3-(benzenesulfonamido)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 19062366
N-(2,5-dimethoxyphenyl)-3-(morpholin-4-ylmethyl)benzamide
CID 28572616
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2099812
N-(2-methoxy-5-nitrophenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55394131

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide (CID 43923825) is N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(CN2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
The InChIKey is QGQOOPWQCIGWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-30-19-7-6-17(24(26)27)13-18(19)21-20(25)16-5-3-4-15(12-16)14-22-8-10-23(11-9-22)31(2,28)29/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,25).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide?
N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide has a molecular weight of 448.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 43923825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).