2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one

C29H23N3O9S3 — CID 149190721

IUPAC2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one
SMILES[H]/N=C1\C=C(S(C)(=O)=O)CC(/N=C2\C=C(S(C)(=O)=O)c3ccc(/N=C4\C=Cc5c(cccc5S(C)(=O)=O)C4=O)cc3C2=O)C1=O
InChIInChI=1S/C29H23N3O9S3/c1-42(36,37)16-12-21(30)29(35)23(13-16)32-24-14-26(44(3,40)41)18-8-7-15(11-20(18)28(24)34)31-22-10-9-17-19(27(22)33)5-4-6-25(17)43(2,38)39/h4-12,14,23,30H,13H2,1-3H3/b30-21+,31-22+,32-24+
InChIKeyXCTOSXIZSMPXAW-PTKVRHRHSA-N
MW653.72 g/mol
LogP2.38
Rot. Bonds5

About 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one

2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one (PubChem CID 149190721) has the molecular formula C29H23N3O9S3 and a molecular weight of 653.72 g/mol. Its IUPAC name is 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one.

Molecular Properties

Compound Name2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one
PubChem CID149190721
Molecular FormulaC29H23N3O9S3
Molecular Weight653.72 g/mol
Exact Mass653.06
IUPAC Name2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one
SMILES[H]/N=C1\C=C(S(C)(=O)=O)CC(/N=C2\C=C(S(C)(=O)=O)c3ccc(/N=C4\C=Cc5c(cccc5S(C)(=O)=O)C4=O)cc3C2=O)C1=O
InChIInChI=1S/C29H23N3O9S3/c1-42(36,37)16-12-21(30)29(35)23(13-16)32-24-14-26(44(3,40)41)18-8-7-15(11-20(18)28(24)34)31-22-10-9-17-19(27(22)33)5-4-6-25(17)43(2,38)39/h4-12,14,23,30H,13H2,1-3H3/b30-21+,31-22+,32-24+
InChIKeyXCTOSXIZSMPXAW-PTKVRHRHSA-N
XLogP2.38
TPSA202.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one?
The IUPAC name of 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one (CID 149190721) is 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one.
What is the SMILES notation for 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one?
The canonical SMILES for 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one is [H]/N=C1\C=C(S(C)(=O)=O)CC(/N=C2\C=C(S(C)(=O)=O)c3ccc(/N=C4\C=Cc5c(cccc5S(C)(=O)=O)C4=O)cc3C2=O)C1=O.
What is the InChIKey of 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one?
The InChIKey is XCTOSXIZSMPXAW-PTKVRHRHSA-N. The full InChI is InChI=1S/C29H23N3O9S3/c1-42(36,37)16-12-21(30)29(35)23(13-16)32-24-14-26(44(3,40)41)18-8-7-15(11-20(18)28(24)34)31-22-10-9-17-19(27(22)33)5-4-6-25(17)43(2,38)39/h4-12,14,23,30H,13H2,1-3H3/b30-21+,31-22+,32-24+.
What are the key properties of 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one?
2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one has a molecular weight of 653.72 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-imino-3-methylsulfonyl-6-oxocyclohex-3-en-1-yl)imino-4-methylsulfonyl-7-[(5-methylsulfonyl-1-oxonaphthalen-2-ylidene)amino]naphthalen-1-one is sourced from PubChem (CID 149190721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).