2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline

C26H22N6O7S2 — CID 124530195

IUPAC2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H22N6O7S2/c33-31(34)20-7-8-21(25(16-20)41(37,38)30-11-13-39-14-12-30)29-28-17-18-6-9-23(22(15-18)32(35)36)40-24-5-1-3-19-4-2-10-27-26(19)24/h1-10,15-17,29H,11-14H2/b28-17-
InChIKeyAESDVLSCVLVWCB-QRQIAZFYSA-N
MW594.63 g/mol
LogP4.67
Rot. Bonds9

About 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline

2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline (PubChem CID 124530195) has the molecular formula C26H22N6O7S2 and a molecular weight of 594.63 g/mol. Its IUPAC name is 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline
PubChem CID124530195
Molecular FormulaC26H22N6O7S2
Molecular Weight594.63 g/mol
Exact Mass594.10
IUPAC Name2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C26H22N6O7S2/c33-31(34)20-7-8-21(25(16-20)41(37,38)30-11-13-39-14-12-30)29-28-17-18-6-9-23(22(15-18)32(35)36)40-24-5-1-3-19-4-2-10-27-26(19)24/h1-10,15-17,29H,11-14H2/b28-17-
InChIKeyAESDVLSCVLVWCB-QRQIAZFYSA-N
XLogP4.67
TPSA170.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 54.67
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

4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 124598206
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
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]aniline
CID 42995165
N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline?
The IUPAC name of 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline (CID 124530195) is 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline.
What is the SMILES notation for 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline?
The canonical SMILES for 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C\c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline?
The InChIKey is AESDVLSCVLVWCB-QRQIAZFYSA-N. The full InChI is InChI=1S/C26H22N6O7S2/c33-31(34)20-7-8-21(25(16-20)41(37,38)30-11-13-39-14-12-30)29-28-17-18-6-9-23(22(15-18)32(35)36)40-24-5-1-3-19-4-2-10-27-26(19)24/h1-10,15-17,29H,11-14H2/b28-17-.
What are the key properties of 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline?
2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline has a molecular weight of 594.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline is sourced from PubChem (CID 124530195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).