1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine

C23H29FN4O4S — CID 2885562

IUPAC1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCC(C)CC4)c(F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H29FN4O4S/c1-17-3-5-19(6-4-17)33(31,32)27-13-11-26(12-14-27)22-16-21(20(24)15-23(22)28(29)30)25-9-7-18(2)8-10-25/h3-6,15-16,18H,7-14H2,1-2H3
InChIKeyVLQLXOJYAVLMSA-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine

1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 2885562) has the molecular formula C23H29FN4O4S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID2885562
Molecular FormulaC23H29FN4O4S
Molecular Weight476.57 g/mol
Exact Mass476.19
IUPAC Name1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCC(C)CC4)c(F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H29FN4O4S/c1-17-3-5-19(6-4-17)33(31,32)27-13-11-26(12-14-27)22-16-21(20(24)15-23(22)28(29)30)25-9-7-18(2)8-10-25/h3-6,15-16,18H,7-14H2,1-2H3
InChIKeyVLQLXOJYAVLMSA-UHFFFAOYSA-N
XLogP3.79
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.79
H-Bond Donors ≤ 50
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

Arylsulfonylpiperazine, 33
CID 15997991
Arylsulfonylpiperazine, 32
CID 9107173
1-(4-Methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2894909
1-(Benzenesulfonyl)-4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine
CID 2885277
1-[4-Fluoro-2-nitro-5-(1-piperidinyl)phenyl]-4-(phenylsulfonyl)piperazine
CID 2885631
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906391
2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2906636
4-[2-Nitro-5-[4-(phenylmethyl)sulfonyl-1-piperazinyl]phenyl]morpholine
CID 2914355
(5-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2931992
1,3-Dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one
CID 2978474
1-(Benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
CID 5240172
1-[4-Fluoro-2-nitro-5-(1-piperidinyl)phenyl]-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2885410

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine (CID 2885562) is 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCC(C)CC4)c(F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is VLQLXOJYAVLMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4S/c1-17-3-5-19(6-4-17)33(31,32)27-13-11-26(12-14-27)22-16-21(20(24)15-23(22)28(29)30)25-9-7-18(2)8-10-25/h3-6,15-16,18H,7-14H2,1-2H3.
What are the key properties of 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine?
1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 476.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 2885562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).