N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide

C25H35N3O4S2 — CID 177445516

IUPACN-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide
SMILESCCCCCC/C(N=S(=O)(c1ccc(C)cc1)N1CCOCC1)=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H35N3O4S2/c1-4-5-6-7-8-25(27-34(30,31)24-15-11-22(3)12-16-24)26-33(29,28-17-19-32-20-18-28)23-13-9-21(2)10-14-23/h9-16H,4-8,17-20H2,1-3H3/b27-25+
InChIKeyZCXBJYVONWTJTF-IMVLJIQESA-N
MW505.71 g/mol
LogP5.14
Rot. Bonds9

About N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide

N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide (PubChem CID 177445516) has the molecular formula C25H35N3O4S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide
PubChem CID177445516
Molecular FormulaC25H35N3O4S2
Molecular Weight505.71 g/mol
Exact Mass505.21
IUPAC NameN-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide
SMILESCCCCCC/C(N=S(=O)(c1ccc(C)cc1)N1CCOCC1)=N\S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H35N3O4S2/c1-4-5-6-7-8-25(27-34(30,31)24-15-11-22(3)12-16-24)26-33(29,28-17-19-32-20-18-28)23-13-9-21(2)10-14-23/h9-16H,4-8,17-20H2,1-3H3/b27-25+
InChIKeyZCXBJYVONWTJTF-IMVLJIQESA-N
XLogP5.14
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.71
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-N'-(4-methylphenyl)sulfonyldodecanimidamide
CID 14580436
N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)hexanimidamide
CID 75168284
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725
(2R)-2-hexyl-4-(4-methylphenyl)sulfonylmorpholine
CID 101366739
methyl N-(4-methylphenyl)sulfonylpentanimidate
CID 74988744
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4-methyl-N-[(4-methylphenyl)-oxo-piperidin-1-yl-λ6-sulfanylidene]benzamide
CID 132943058
4-morpholin-4-ylsulfonyl-N-nonylbenzamide
CID 46550002
N-hexyl-4-morpholin-4-ylsulfonylbenzamide
CID 26264686
(NE)-4-methyl-N-[4-methyl-1-oxo-1-(1,6,9-trioxa-3-azacyclododec-3-yl)pentan-2-ylidene]benzenesulfonamide
CID 86581020

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide?
The IUPAC name of N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide (CID 177445516) is N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide.
What is the SMILES notation for N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide?
The canonical SMILES for N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide is CCCCCC/C(N=S(=O)(c1ccc(C)cc1)N1CCOCC1)=N\S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide?
The InChIKey is ZCXBJYVONWTJTF-IMVLJIQESA-N. The full InChI is InChI=1S/C25H35N3O4S2/c1-4-5-6-7-8-25(27-34(30,31)24-15-11-22(3)12-16-24)26-33(29,28-17-19-32-20-18-28)23-13-9-21(2)10-14-23/h9-16H,4-8,17-20H2,1-3H3/b27-25+.
What are the key properties of N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide?
N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide has a molecular weight of 505.71 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-morpholin-4-yl-oxo-λ6-sulfanylidene]-N'-(4-methylphenyl)sulfonylheptanimidamide is sourced from PubChem (CID 177445516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).