4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine

C21H26N4O5S — CID 2914355

IUPAC4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCOCC1
InChIInChI=1S/C21H26N4O5S/c26-25(27)20-7-6-19(16-21(20)23-12-14-30-15-13-23)22-8-10-24(11-9-22)31(28,29)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2
InChIKeyPJOMEJPWHQZLHB-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.08
Rot. Bonds6

About 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine

4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine (PubChem CID 2914355) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
PubChem CID2914355
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCOCC1
InChIInChI=1S/C21H26N4O5S/c26-25(27)20-7-6-19(16-21(20)23-12-14-30-15-13-23)22-8-10-24(11-9-22)31(28,29)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2
InChIKeyPJOMEJPWHQZLHB-UHFFFAOYSA-N
XLogP2.08
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.08
H-Bond Donors ≤ 50
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

1-(Methylsulfonyl)-4-(3-morpholin-4-yl-4-nitrophenyl)piperazine
CID 2866183
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906391
4-{5-[4-(Ethylsulfonyl)-1-piperazinyl]-2-nitrophenyl}morpholine
CID 2916492
N-[2-(4-morpholinyl)ethyl]-2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]aniline
CID 2919661
(5-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2931992
N,N-dimethyl-4-[3-(morpholin-4-yl)-4-nitrophenyl]piperazine-1-sulfonamide
CID 2942180
4-[5-(4-Cinnamoyl-1-piperazinyl)-2-nitrophenyl]morpholine
CID 5735184
1-[4-Fluoro-2-nitro-5-(piperidin-1-YL)phenyl]-4-(4-methylbenzenesulfonyl)piperazine
CID 2885410
1-[4-Fluoro-5-(4-methylpiperidin-1-YL)-2-nitrophenyl]-4-(4-methylbenzenesulfonyl)piperazine
CID 2885562
1-(Methylsulfonyl)-4-{4-nitro-3-[benzylamino]phenyl}piperazine
CID 2866273
N-benzyl-5-(morpholin-4-yl)-2-nitroaniline
CID 2866649
4-((2-(4-Benzylpiperazin-1-yl)-5-nitrophenyl)sulfonyl)morpholine
CID 2906262

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine?
The IUPAC name of 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine (CID 2914355) is 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCOCC1.
What is the InChIKey of 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine?
The InChIKey is PJOMEJPWHQZLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c26-25(27)20-7-6-19(16-21(20)23-12-14-30-15-13-23)22-8-10-24(11-9-22)31(28,29)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2.
What are the key properties of 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine?
4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine has a molecular weight of 446.53 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-benzylsulfonylpiperazin-1-yl)-2-nitrophenyl]morpholine is sourced from PubChem (CID 2914355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).