N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine

C25H27FN4O5S — CID 141260171

IUPACN-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(CNCc4ccccc4)c3)CC2)cc1F
InChIInChI=1S/C25H27FN4O5S/c1-35-25-10-8-22(16-23(25)26)36(33,34)29-13-11-28(12-14-29)21-7-9-24(30(31)32)20(15-21)18-27-17-19-5-3-2-4-6-19/h2-10,15-16,27H,11-14,17-18H2,1H3
InChIKeyJNMDIZMJEUZHKM-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.54
Rot. Bonds9

About N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine

N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine (PubChem CID 141260171) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine
PubChem CID141260171
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC NameN-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(CNCc4ccccc4)c3)CC2)cc1F
InChIInChI=1S/C25H27FN4O5S/c1-35-25-10-8-22(16-23(25)26)36(33,34)29-13-11-28(12-14-29)21-7-9-24(30(31)32)20(15-21)18-27-17-19-5-3-2-4-6-19/h2-10,15-16,27H,11-14,17-18H2,1H3
InChIKeyJNMDIZMJEUZHKM-UHFFFAOYSA-N
XLogP3.54
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4921080
1-(3-benzyl-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 58425667
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
2-[5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2954272
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine
CID 37498338
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline
CID 17385236

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine (CID 141260171) is N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine is COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(CNCc4ccccc4)c3)CC2)cc1F.
What is the InChIKey of N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine?
The InChIKey is JNMDIZMJEUZHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-35-25-10-8-22(16-23(25)26)36(33,34)29-13-11-28(12-14-29)21-7-9-24(30(31)32)20(15-21)18-27-17-19-5-3-2-4-6-19/h2-10,15-16,27H,11-14,17-18H2,1H3.
What are the key properties of N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine?
N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine has a molecular weight of 514.58 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 141260171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).