5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline

C32H32N4O7S — CID 17385236

IUPAC5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(CCNc2cc(N3CCN(S(=O)(=O)c4ccc5oc6ccccc6c5c4)CC3)ccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C32H32N4O7S/c1-41-31-11-7-22(19-32(31)42-2)13-14-33-27-20-23(8-10-28(27)36(37)38)34-15-17-35(18-16-34)44(39,40)24-9-12-30-26(21-24)25-5-3-4-6-29(25)43-30/h3-12,19-21,33H,13-18H2,1-2H3
InChIKeyBOJMVVKAOJDTID-UHFFFAOYSA-N
MW616.70 g/mol
LogP5.68
Rot. Bonds10

About 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline

5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline (PubChem CID 17385236) has the molecular formula C32H32N4O7S and a molecular weight of 616.70 g/mol. Its IUPAC name is 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline
PubChem CID17385236
Molecular FormulaC32H32N4O7S
Molecular Weight616.70 g/mol
Exact Mass616.20
IUPAC Name5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline
SMILESCOc1ccc(CCNc2cc(N3CCN(S(=O)(=O)c4ccc5oc6ccccc6c5c4)CC3)ccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C32H32N4O7S/c1-41-31-11-7-22(19-32(31)42-2)13-14-33-27-20-23(8-10-28(27)36(37)38)34-15-17-35(18-16-34)44(39,40)24-9-12-30-26(21-24)25-5-3-4-6-29(25)43-30/h3-12,19-21,33H,13-18H2,1-2H3
InChIKeyBOJMVVKAOJDTID-UHFFFAOYSA-N
XLogP5.68
TPSA127.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
2-[5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2954272
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718
5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 3691797
N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline
CID 2968085
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4921080
N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine
CID 141260171
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086
1-[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-2-phenylethanone
CID 4240508
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
CID 2936502

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline?
The IUPAC name of 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline (CID 17385236) is 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline is COc1ccc(CCNc2cc(N3CCN(S(=O)(=O)c4ccc5oc6ccccc6c5c4)CC3)ccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline?
The InChIKey is BOJMVVKAOJDTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O7S/c1-41-31-11-7-22(19-32(31)42-2)13-14-33-27-20-23(8-10-28(27)36(37)38)34-15-17-35(18-16-34)44(39,40)24-9-12-30-26(21-24)25-5-3-4-6-29(25)43-30/h3-12,19-21,33H,13-18H2,1-2H3.
What are the key properties of 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline?
5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline has a molecular weight of 616.70 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzofuran-2-ylsulfonylpiperazin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 17385236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).