4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide

C28H30ClN3O4S — CID 54208143

IUPAC4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide
SMILESCN(C=C1N=C(c2cccc3ccccc23)OC1=O)CCCCCCN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-31(18-7-3-4-8-19-32(2)37(34,35)23-16-14-22(29)15-17-23)20-26-28(33)36-27(30-26)25-13-9-11-21-10-5-6-12-24(21)25/h5-6,9-17,20H,3-4,7-8,18-19H2,1-2H3
InChIKeyPTZUHTKDBXWILR-UHFFFAOYSA-N
MW540.09 g/mol
LogP5.45
Rot. Bonds11

About 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide

4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide (PubChem CID 54208143) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide
PubChem CID54208143
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC Name4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide
SMILESCN(C=C1N=C(c2cccc3ccccc23)OC1=O)CCCCCCN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-31(18-7-3-4-8-19-32(2)37(34,35)23-16-14-22(29)15-17-23)20-26-28(33)36-27(30-26)25-13-9-11-21-10-5-6-12-24(21)25/h5-6,9-17,20H,3-4,7-8,18-19H2,1-2H3
InChIKeyPTZUHTKDBXWILR-UHFFFAOYSA-N
XLogP5.45
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide (CID 54208143) is 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide is CN(C=C1N=C(c2cccc3ccccc23)OC1=O)CCCCCCN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide?
The InChIKey is PTZUHTKDBXWILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-31(18-7-3-4-8-19-32(2)37(34,35)23-16-14-22(29)15-17-23)20-26-28(33)36-27(30-26)25-13-9-11-21-10-5-6-12-24(21)25/h5-6,9-17,20H,3-4,7-8,18-19H2,1-2H3.
What are the key properties of 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide?
4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide has a molecular weight of 540.09 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[6-[methyl-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]amino]hexyl]benzenesulfonamide is sourced from PubChem (CID 54208143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).