N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide

C24H20N6O6S2 — CID 98085734

IUPACN,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N6O6S2/c1-28(2)38(35,36)23-14-18(29(31)32)9-10-19(23)27-26-15-16-8-11-21(20(13-16)30(33)34)37-22-7-3-5-17-6-4-12-25-24(17)22/h3-15,27H,1-2H3/b26-15-
InChIKeyPHLOWGTVTDXPCZ-YSMPRRRNSA-N
MW552.59 g/mol
LogP4.90
Rot. Bonds9

About N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide

N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide (PubChem CID 98085734) has the molecular formula C24H20N6O6S2 and a molecular weight of 552.59 g/mol. Its IUPAC name is N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide
PubChem CID98085734
Molecular FormulaC24H20N6O6S2
Molecular Weight552.59 g/mol
Exact Mass552.09
IUPAC NameN,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N6O6S2/c1-28(2)38(35,36)23-14-18(29(31)32)9-10-19(23)27-26-15-16-8-11-21(20(13-16)30(33)34)37-22-7-3-5-17-6-4-12-25-24(17)22/h3-15,27H,1-2H3/b26-15-
InChIKeyPHLOWGTVTDXPCZ-YSMPRRRNSA-N
XLogP4.90
TPSA160.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]-N,N-dipropylbenzenesulfonamide
CID 124530192
2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]aniline
CID 124530195
4-nitro-N-[(Z)-(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylideneamino]-2-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 124598206
(3R)-N,N-diethyl-1-[5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]phenyl]sulfonylpiperidine-3-carboxamide
CID 99658625
N,N-diethyl-2-[(2Z)-2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 98071319
2-[(2Z)-2-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylidene]hydrazinyl]-5-nitro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 124530050
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
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-[4-[(E)-[[2-(diethylsulfamoyl)-4-nitrophenyl]hydrazinylidene]methyl]phenyl]acetamide
CID 42991076
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 N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide (CID 98085734) is N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C\c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is PHLOWGTVTDXPCZ-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H20N6O6S2/c1-28(2)38(35,36)23-14-18(29(31)32)9-10-19(23)27-26-15-16-8-11-21(20(13-16)30(33)34)37-22-7-3-5-17-6-4-12-25-24(17)22/h3-15,27H,1-2H3/b26-15-.
What are the key properties of N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide?
N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 552.59 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-nitro-2-[(2Z)-2-[(3-nitro-4-quinolin-8-ylsulfanylphenyl)methylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 98085734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).