N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline

C24H26N4O4S2 — CID 4921080

IUPACN-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
SMILESCSc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C24H26N4O4S2/c1-33-21-8-10-22(11-9-21)34(31,32)27-15-13-26(14-16-27)20-7-12-24(28(29)30)23(17-20)25-18-19-5-3-2-4-6-19/h2-12,17,25H,13-16,18H2,1H3
InChIKeySNMNYZGCMBXRBJ-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.44
Rot. Bonds8

About N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline

N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline (PubChem CID 4921080) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
PubChem CID4921080
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC NameN-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
SMILESCSc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1
InChIInChI=1S/C24H26N4O4S2/c1-33-21-8-10-22(11-9-21)34(31,32)27-15-13-26(14-16-27)20-7-12-24(28(29)30)23(17-20)25-18-19-5-3-2-4-6-19/h2-12,17,25H,13-16,18H2,1H3
InChIKeySNMNYZGCMBXRBJ-UHFFFAOYSA-N
XLogP4.44
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
CID 40938968
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
CID 2936502
5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 3691797
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline
CID 2968085
N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine
CID 141260171

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The IUPAC name of N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline (CID 4921080) is N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline.
What is the SMILES notation for N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The canonical SMILES for N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline is CSc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1.
What is the InChIKey of N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The InChIKey is SNMNYZGCMBXRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-33-21-8-10-22(11-9-21)34(31,32)27-15-13-26(14-16-27)20-7-12-24(28(29)30)23(17-20)25-18-19-5-3-2-4-6-19/h2-12,17,25H,13-16,18H2,1H3.
What are the key properties of N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline has a molecular weight of 498.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline is sourced from PubChem (CID 4921080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).