2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide

C21H27N3O3S — CID 9212626

IUPAC2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1cc(C)ccc1C)[C@@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H27N3O3S/c1-16-9-10-17(2)20(15-16)28(25,26)23-22-18(3)21(19-7-5-4-6-8-19)24-11-13-27-14-12-24/h4-10,15,21,23H,11-14H2,1-3H3/b22-18-/t21-/m0/s1
InChIKeyRJDIUIKPFNKGPO-UEBMVEOSSA-N
MW401.53 g/mol
LogP3.03
Rot. Bonds6

About 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide

2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide (PubChem CID 9212626) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
PubChem CID9212626
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
SMILESC/C(=N/NS(=O)(=O)c1cc(C)ccc1C)[C@@H](c1ccccc1)N1CCOCC1
InChIInChI=1S/C21H27N3O3S/c1-16-9-10-17(2)20(15-16)28(25,26)23-22-18(3)21(19-7-5-4-6-8-19)24-11-13-27-14-12-24/h4-10,15,21,23H,11-14H2,1-3H3/b22-18-/t21-/m0/s1
InChIKeyRJDIUIKPFNKGPO-UEBMVEOSSA-N
XLogP3.03
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide (CID 9212626) is 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide is C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)[C@@H](c1ccccc1)N1CCOCC1.
What is the InChIKey of 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide?
The InChIKey is RJDIUIKPFNKGPO-UEBMVEOSSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16-9-10-17(2)20(15-16)28(25,26)23-22-18(3)21(19-7-5-4-6-8-19)24-11-13-27-14-12-24/h4-10,15,21,23H,11-14H2,1-3H3/b22-18-/t21-/m0/s1.
What are the key properties of 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide?
2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 9212626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).