N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide

C26H27FN4O3S — CID 90697973

IUPACN-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
SMILESCN(C)CCN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O
InChIInChI=1S/C26H27FN4O3S/c1-30(2)15-16-31(35(3,33)34)21-12-10-20(11-13-21)28-25(18-7-5-4-6-8-18)24-22-14-9-19(27)17-23(22)29-26(24)32/h4-14,17,24H,15-16H2,1-3H3,(H,29,32)/b28-25+
InChIKeyVHQSVWSQNLWLNQ-AZPGRJICSA-N
MW494.59 g/mol
LogP4.01
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide

N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide (PubChem CID 90697973) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
PubChem CID90697973
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide
SMILESCN(C)CCN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O
InChIInChI=1S/C26H27FN4O3S/c1-30(2)15-16-31(35(3,33)34)21-12-10-20(11-13-21)28-25(18-7-5-4-6-8-18)24-22-14-9-19(27)17-23(22)29-26(24)32/h4-14,17,24H,15-16H2,1-3H3,(H,29,32)/b28-25+
InChIKeyVHQSVWSQNLWLNQ-AZPGRJICSA-N
XLogP4.01
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide (CID 90697973) is N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide is CN(C)CCN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide?
The InChIKey is VHQSVWSQNLWLNQ-AZPGRJICSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-30(2)15-16-31(35(3,33)34)21-12-10-20(11-13-21)28-25(18-7-5-4-6-8-18)24-22-14-9-19(27)17-23(22)29-26(24)32/h4-14,17,24H,15-16H2,1-3H3,(H,29,32)/b28-25+.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide?
N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide has a molecular weight of 494.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[4-[[(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 90697973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).