N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide

C20H24N4O6S — CID 46652275

IUPACN-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
SMILESCOc1ccccc1CCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H24N4O6S/c1-30-19-8-3-2-5-16(19)9-10-21-20(25)22-11-13-23(14-12-22)31(28,29)18-7-4-6-17(15-18)24(26)27/h2-8,15H,9-14H2,1H3,(H,21,25)
InChIKeyKQBRUQHOOLAZDG-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.86
Rot. Bonds7

About N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide

N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 46652275) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID46652275
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
SMILESCOc1ccccc1CCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H24N4O6S/c1-30-19-8-3-2-5-16(19)9-10-21-20(25)22-11-13-23(14-12-22)31(28,29)18-7-4-6-17(15-18)24(26)27/h2-8,15H,9-14H2,1H3,(H,21,25)
InChIKeyKQBRUQHOOLAZDG-UHFFFAOYSA-N
XLogP1.86
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.86
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-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 30863336
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
4-benzylsulfonyl-N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27539558
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 82091281
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
N-[2-(2-methoxyphenyl)ethyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 113103333
4-(3-methoxyphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811229
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517460
N-[2-(2-methoxyphenyl)ethyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26181194

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide (CID 46652275) is N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide is COc1ccccc1CCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is KQBRUQHOOLAZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-30-19-8-3-2-5-16(19)9-10-21-20(25)22-11-13-23(14-12-22)31(28,29)18-7-4-6-17(15-18)24(26)27/h2-8,15H,9-14H2,1H3,(H,21,25).
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide?
N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 46652275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).