(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine

C22H27ClN4O4S — CID 41186769

IUPAC(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-17-16-25(13-14-26(17)32(30,31)20-8-5-18(23)6-9-20)19-7-10-21(27(28)29)22(15-19)24-11-3-2-4-12-24/h5-10,15,17H,2-4,11-14,16H2,1H3/t17-/m0/s1
InChIKeyIPQXOYSDTPFVAA-KRWDZBQOSA-N
MW479.00 g/mol
LogP4.14
Rot. Bonds5

About (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine

(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine (PubChem CID 41186769) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
PubChem CID41186769
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O4S/c1-17-16-25(13-14-26(17)32(30,31)20-8-5-18(23)6-9-20)19-7-10-21(27(28)29)22(15-19)24-11-3-2-4-12-24/h5-10,15,17H,2-4,11-14,16H2,1H3/t17-/m0/s1
InChIKeyIPQXOYSDTPFVAA-KRWDZBQOSA-N
XLogP4.14
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.14
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

1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]azepane
CID 2978610
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 7319814
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-propan-2-ylaniline
CID 2980468

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The IUPAC name of (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine (CID 41186769) is (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The canonical SMILES for (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine is C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
The InChIKey is IPQXOYSDTPFVAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-17-16-25(13-14-26(17)32(30,31)20-8-5-18(23)6-9-20)19-7-10-21(27(28)29)22(15-19)24-11-3-2-4-12-24/h5-10,15,17H,2-4,11-14,16H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine?
(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine has a molecular weight of 479.00 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine is sourced from PubChem (CID 41186769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).