N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

C30H36N4O4S — CID 4097765

IUPACN-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)N=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)CC(C)O1
InChIInChI=1S/C30H36N4O4S/c1-21-19-34(20-22(2)38-21)39(36,37)28-9-7-8-25(18-28)30(35)31-29(23-10-14-26(15-11-23)32(3)4)24-12-16-27(17-13-24)33(5)6/h7-18,21-22H,19-20H2,1-6H3
InChIKeyIWRXORYKFRPGBO-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.29
Rot. Bonds7

About N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 4097765) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID4097765
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC NameN-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)N=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)CC(C)O1
InChIInChI=1S/C30H36N4O4S/c1-21-19-34(20-22(2)38-21)39(36,37)28-9-7-8-25(18-28)30(35)31-29(23-10-14-26(15-11-23)32(3)4)24-12-16-27(17-13-24)33(5)6/h7-18,21-22H,19-20H2,1-6H3
InChIKeyIWRXORYKFRPGBO-UHFFFAOYSA-N
XLogP4.29
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 4097765) is N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is CC1CN(S(=O)(=O)c2cccc(C(=O)N=C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3)c2)CC(C)O1.
What is the InChIKey of N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is IWRXORYKFRPGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-21-19-34(20-22(2)38-21)39(36,37)28-9-7-8-25(18-28)30(35)31-29(23-10-14-26(15-11-23)32(3)4)24-12-16-27(17-13-24)33(5)6/h7-18,21-22H,19-20H2,1-6H3.
What are the key properties of N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 548.71 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[4-(dimethylamino)phenyl]methylidene]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 4097765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).