4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one

C21H25N5O5S — CID 55680811

IUPAC4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CNc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCCC3)cc2)CCN1
InChIInChI=1S/C21H25N5O5S/c27-21-15-24(12-9-22-21)17-5-3-16(4-6-17)14-23-19-8-7-18(26(28)29)13-20(19)32(30,31)25-10-1-2-11-25/h3-8,13,23H,1-2,9-12,14-15H2,(H,22,27)
InChIKeyOEDFKMAHDVRXFB-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.93
Rot. Bonds7

About 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one

4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one (PubChem CID 55680811) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one
PubChem CID55680811
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CNc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCCC3)cc2)CCN1
InChIInChI=1S/C21H25N5O5S/c27-21-15-24(12-9-22-21)17-5-3-16(4-6-17)14-23-19-8-7-18(26(28)29)13-20(19)32(30,31)25-10-1-2-11-25/h3-8,13,23H,1-2,9-12,14-15H2,(H,22,27)
InChIKeyOEDFKMAHDVRXFB-UHFFFAOYSA-N
XLogP1.93
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 51160226
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
4-nitro-N-(2-pyrazol-1-ylethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133270385
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 62999028
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
CID 4789527
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one?
The IUPAC name of 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one (CID 55680811) is 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one is O=C1CN(c2ccc(CNc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCCC3)cc2)CCN1.
What is the InChIKey of 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one?
The InChIKey is OEDFKMAHDVRXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c27-21-15-24(12-9-22-21)17-5-3-16(4-6-17)14-23-19-8-7-18(26(28)29)13-20(19)32(30,31)25-10-1-2-11-25/h3-8,13,23H,1-2,9-12,14-15H2,(H,22,27).
What are the key properties of 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one?
4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one has a molecular weight of 459.53 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-nitro-2-pyrrolidin-1-ylsulfonylanilino)methyl]phenyl]piperazin-2-one is sourced from PubChem (CID 55680811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).