(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide

C20H18N2O6S2 — CID 110518538

IUPAC(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide
SMILESCOc1cc(/C=N\S(=O)(=O)c2cccs2)cc([N+](=O)[O-])c1OCc1ccccc1C
InChIInChI=1S/C20H18N2O6S2/c1-14-6-3-4-7-16(14)13-28-20-17(22(23)24)10-15(11-18(20)27-2)12-21-30(25,26)19-8-5-9-29-19/h3-12H,13H2,1-2H3/b21-12-
InChIKeyYGVTYUIVTYWNSH-MTJSOVHGSA-N
MW446.51 g/mol
LogP4.36
Rot. Bonds8

About (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide

(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide (PubChem CID 110518538) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide
PubChem CID110518538
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Name(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide
SMILESCOc1cc(/C=N\S(=O)(=O)c2cccs2)cc([N+](=O)[O-])c1OCc1ccccc1C
InChIInChI=1S/C20H18N2O6S2/c1-14-6-3-4-7-16(14)13-28-20-17(22(23)24)10-15(11-18(20)27-2)12-21-30(25,26)19-8-5-9-29-19/h3-12H,13H2,1-2H3/b21-12-
InChIKeyYGVTYUIVTYWNSH-MTJSOVHGSA-N
XLogP4.36
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(NZ)-N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]thiophene-2-sulfonamide
CID 110518547
2-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]guanidine
CID 110535319
[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]urea
CID 110535239
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]pentanamide
CID 110506854
1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
CID 110529768
(NZ)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]thiophene-2-sulfonamide
CID 110518596
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]thiophene-2-sulfonamide
CID 110518635
(NZ)-N-[(3,5-dichloro-4-ethoxyphenyl)methylidene]thiophene-2-sulfonamide
CID 110518583
1,2,3-trimethoxy-5-[(Z)-2-[4-methoxy-3-[(2-nitrophenyl)methoxy]phenyl]ethenyl]benzene
CID 58864026
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]thiophene-2-sulfonamide
CID 110518228

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide?
The IUPAC name of (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide (CID 110518538) is (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide.
What is the SMILES notation for (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide?
The canonical SMILES for (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide is COc1cc(/C=N\S(=O)(=O)c2cccs2)cc([N+](=O)[O-])c1OCc1ccccc1C.
What is the InChIKey of (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide?
The InChIKey is YGVTYUIVTYWNSH-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-14-6-3-4-7-16(14)13-28-20-17(22(23)24)10-15(11-18(20)27-2)12-21-30(25,26)19-8-5-9-29-19/h3-12H,13H2,1-2H3/b21-12-.
What are the key properties of (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide?
(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide has a molecular weight of 446.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 110518538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).