1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine

C21H26ClN5O4S — CID 2915352

IUPAC1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26ClN5O4S/c1-23-8-10-25(11-9-23)21-16-18(4-7-20(21)27(28)29)24-12-14-26(15-13-24)32(30,31)19-5-2-17(22)3-6-19/h2-7,16H,8-15H2,1H3
InChIKeyJVZLVTGSTOSMCC-UHFFFAOYSA-N
MW479.99 g/mol
LogP2.51
Rot. Bonds5

About 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine

1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine (PubChem CID 2915352) has the molecular formula C21H26ClN5O4S and a molecular weight of 479.99 g/mol. Its IUPAC name is 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine
PubChem CID2915352
Molecular FormulaC21H26ClN5O4S
Molecular Weight479.99 g/mol
Exact Mass479.14
IUPAC Name1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine
SMILESCN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26ClN5O4S/c1-23-8-10-25(11-9-23)21-16-18(4-7-20(21)27(28)29)24-12-14-26(15-13-24)32(30,31)19-5-2-17(22)3-6-19/h2-7,16H,8-15H2,1H3
InChIKeyJVZLVTGSTOSMCC-UHFFFAOYSA-N
XLogP2.51
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.51
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

4-Chloro-N-isopropyl-N-[3-(4-methyl-piperazin-1-yl)-phenyl]-benzenesulfonamide
CID 49864687
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-[(3,4-Dichlorophenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)[2-(4-morpholinyl)ethyl]amine
CID 2941217
N-(4-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
CID 11282506
N-(3-chlorophenyl)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
CID 11408470
1-[5-[4-(Benzenesulfonyl)piperazin-1-yl]-2-fluoro-4-nitrophenyl]-4-methylpiperazine
CID 2915449
1-(3-Chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1019725
1-(4-Chlorophenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 2834841
1-{2-Fluoro-4-nitro-5-[4-(phenylsulfonyl)piperazin-1-yl]phenyl}azepane
CID 2913873
Cambridge id 6085819
CID 2885315
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide
CID 127052958

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine?
The IUPAC name of 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine (CID 2915352) is 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine is CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine?
The InChIKey is JVZLVTGSTOSMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4S/c1-23-8-10-25(11-9-23)21-16-18(4-7-20(21)27(28)29)24-12-14-26(15-13-24)32(30,31)19-5-2-17(22)3-6-19/h2-7,16H,8-15H2,1H3.
What are the key properties of 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine?
1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine has a molecular weight of 479.99 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine is sourced from PubChem (CID 2915352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).