4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline

C32H27N7O6S2 — CID 124598206

IUPAC4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C32H27N7O6S2/c40-38(41)26-12-13-27(31(21-26)47(44,45)37-18-16-36(17-19-37)25-8-2-1-3-9-25)35-34-22-23-11-14-29(28(20-23)39(42)43)46-30-10-4-6-24-7-5-15-33-32(24)30/h1-15,20-22,35H,16-19H2/b34-22-
InChIKeyGQOIFYPQCJEBOY-VQNDASPWSA-N
MW669.75 g/mol
LogP6.16
Rot. Bonds10

About 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline

4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline (PubChem CID 124598206) has the molecular formula C32H27N7O6S2 and a molecular weight of 669.75 g/mol. Its IUPAC name is 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
PubChem CID124598206
Molecular FormulaC32H27N7O6S2
Molecular Weight669.75 g/mol
Exact Mass669.15
IUPAC Name4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C32H27N7O6S2/c40-38(41)26-12-13-27(31(21-26)47(44,45)37-18-16-36(17-19-37)25-8-2-1-3-9-25)35-34-22-23-11-14-29(28(20-23)39(42)43)46-30-10-4-6-24-7-5-15-33-32(24)30/h1-15,20-22,35H,16-19H2/b34-22-
InChIKeyGQOIFYPQCJEBOY-VQNDASPWSA-N
XLogP6.16
TPSA164.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline
CID 124530195
N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 98085734
(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
CID 99658625
5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide
CID 124530192
8-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]sulfanylquinoline
CID 2891457
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitroaniline
CID 99656556
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitroaniline
CID 99656558
2-[(2S,4S)-2,4-dimethylpiperidin-1-yl]sulfonyl-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 98064920
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(Z)-pyridin-4-ylmethylideneamino]aniline
CID 6323562

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline (CID 124598206) is 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline is O=[N+]([O-])c1ccc(N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline?
The InChIKey is GQOIFYPQCJEBOY-VQNDASPWSA-N. The full InChI is InChI=1S/C32H27N7O6S2/c40-38(41)26-12-13-27(31(21-26)47(44,45)37-18-16-36(17-19-37)25-8-2-1-3-9-25)35-34-22-23-11-14-29(28(20-23)39(42)43)46-30-10-4-6-24-7-5-15-33-32(24)30/h1-15,20-22,35H,16-19H2/b34-22-.
What are the key properties of 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline?
4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline has a molecular weight of 669.75 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 124598206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).