(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide

C20H17ClN2O6S2 — CID 5440988

IUPAC(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)/N=C2/C=C/C(=N/S(=O)(=O)c3ccc(OC)cc3)C(Cl)=C2)cc1
InChIInChI=1S/C20H17ClN2O6S2/c1-28-15-4-8-17(9-5-15)30(24,25)22-14-3-12-20(19(21)13-14)23-31(26,27)18-10-6-16(29-2)7-11-18/h3-13H,1-2H3/b22-14-,23-20-
InChIKeyAYAUNIJXPVMOMX-JEKQIYOESA-N
MW480.95 g/mol
LogP3.36
Rot. Bonds6

About (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide

(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide (PubChem CID 5440988) has the molecular formula C20H17ClN2O6S2 and a molecular weight of 480.95 g/mol. Its IUPAC name is (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
PubChem CID5440988
Molecular FormulaC20H17ClN2O6S2
Molecular Weight480.95 g/mol
Exact Mass480.02
IUPAC Name(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)/N=C2/C=C/C(=N/S(=O)(=O)c3ccc(OC)cc3)C(Cl)=C2)cc1
InChIInChI=1S/C20H17ClN2O6S2/c1-28-15-4-8-17(9-5-15)30(24,25)22-14-3-12-20(19(21)13-14)23-31(26,27)18-10-6-16(29-2)7-11-18/h3-13H,1-2H3/b22-14-,23-20-
InChIKeyAYAUNIJXPVMOMX-JEKQIYOESA-N
XLogP3.36
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-4-methoxybenzenesulfonamide
CID 810481
(NZ)-4-bromo-N-[(4E)-4-(4-bromophenyl)sulfonylimino-3-chlorocyclohexa-2,5-dien-1-ylidene]benzenesulfonamide
CID 21236139
4-methoxy-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 3551741
(NZ)-4-methoxy-N-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6125311
4-tert-butyl-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 7731187
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
(NE)-N-[(4E)-3-bromo-4-(4-methoxyphenyl)sulfonyliminonaphthalen-1-ylidene]-4-methoxybenzenesulfonamide
CID 21236165
4-tert-butyl-N-(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 171341883
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891793
(NZ)-N-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6324713
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
2-(4-methoxyphenyl)sulfonylguanidine
CID 10775754

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide?
The IUPAC name of (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide (CID 5440988) is (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide?
The canonical SMILES for (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)/N=C2/C=C/C(=N/S(=O)(=O)c3ccc(OC)cc3)C(Cl)=C2)cc1.
What is the InChIKey of (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide?
The InChIKey is AYAUNIJXPVMOMX-JEKQIYOESA-N. The full InChI is InChI=1S/C20H17ClN2O6S2/c1-28-15-4-8-17(9-5-15)30(24,25)22-14-3-12-20(19(21)13-14)23-31(26,27)18-10-6-16(29-2)7-11-18/h3-13H,1-2H3/b22-14-,23-20-.
What are the key properties of (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide?
(NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide has a molecular weight of 480.95 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(4Z)-3-chloro-4-(4-methoxyphenyl)sulfonyliminocyclohexa-2,5-dien-1-ylidene]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 5440988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).