4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid

C30H26N2O4S2 — CID 57338971

IUPAC4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid
SMILESCc1ccc(S(=O)(=O)/N=C2/C(c3ccccc3)=C(N=S(=O)(O)c3ccc(C)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C30H26N2O4S2/c1-21-13-17-25(18-14-21)37(33,34)31-29-27(23-9-5-3-6-10-23)30(28(29)24-11-7-4-8-12-24)32-38(35,36)26-19-15-22(2)16-20-26/h3-20,27H,1-2H3,(H,31,33,34)/b32-30+
InChIKeyCVGZPXKVXLLXPP-NHQGMKOOSA-N
MW542.68 g/mol
LogP6.64
Rot. Bonds6

About 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid

4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid (PubChem CID 57338971) has the molecular formula C30H26N2O4S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid.

Molecular Properties

Compound Name4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid
PubChem CID57338971
Molecular FormulaC30H26N2O4S2
Molecular Weight542.68 g/mol
Exact Mass542.13
IUPAC Name4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid
SMILESCc1ccc(S(=O)(=O)/N=C2/C(c3ccccc3)=C(N=S(=O)(O)c3ccc(C)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C30H26N2O4S2/c1-21-13-17-25(18-14-21)37(33,34)31-29-27(23-9-5-3-6-10-23)30(28(29)24-11-7-4-8-12-24)32-38(35,36)26-19-15-22(2)16-20-26/h3-20,27H,1-2H3,(H,31,33,34)/b32-30+
InChIKeyCVGZPXKVXLLXPP-NHQGMKOOSA-N
XLogP6.64
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-4-methyl-N-[1-(4-methylphenyl)-6-oxo-4,5-diphenyl-5H-pyrimidin-2-ylidene]benzenesulfonamide
CID 10505796
N-[(3E)-2,4-diphenyl-3-[4-(trifluoromethyl)phenyl]sulfonyliminocyclobuten-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 57339042
(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide
CID 177384999
N'-(4-methylphenyl)sulfonyl-4-phenylbenzenecarboximidamide
CID 171485898
azulene;4-methylbenzenesulfonic acid
CID 172756596
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
(NZ)-4-methyl-N-[(4S)-4-(4-methylphenyl)-3,6-diphenyl-4H-1,3-oxazin-2-ylidene]benzenesulfonamide
CID 135008594
benzene;4-methylbenzenesulfonic acid
CID 22637252
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
4-methyl-N-[3-(4-methylphenyl)-1,4,8-triphenyl-7-oxa-1,2-diazaspiro[4.4]nona-2,8-dien-6-ylidene]benzenesulfonamide
CID 175911792

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid?
The IUPAC name of 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid (CID 57338971) is 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid.
What is the SMILES notation for 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid?
The canonical SMILES for 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid is Cc1ccc(S(=O)(=O)/N=C2/C(c3ccccc3)=C(N=S(=O)(O)c3ccc(C)cc3)C2c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid?
The InChIKey is CVGZPXKVXLLXPP-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H26N2O4S2/c1-21-13-17-25(18-14-21)37(33,34)31-29-27(23-9-5-3-6-10-23)30(28(29)24-11-7-4-8-12-24)32-38(35,36)26-19-15-22(2)16-20-26/h3-20,27H,1-2H3,(H,31,33,34)/b32-30+.
What are the key properties of 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid?
4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid has a molecular weight of 542.68 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3E)-3-(4-methylphenyl)sulfonylimino-2,4-diphenylcyclobuten-1-yl]benzenesulfonimidic acid is sourced from PubChem (CID 57338971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).