N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide

C33H35N5O5S2 — CID 91572502

IUPACN-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(C)CCN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(N(C)S(=O)(=O)c4ccccc4)cc32)cc1)S(C)(=O)=O
InChIInChI=1S/C33H35N5O5S2/c1-36(2)21-22-38(44(4,40)41)26-17-15-25(16-18-26)34-32(24-11-7-5-8-12-24)31-29-23-27(19-20-30(29)35-33(31)39)37(3)45(42,43)28-13-9-6-10-14-28/h5-20,23,31H,21-22H2,1-4H3,(H,35,39)/b34-32+
InChIKeyWWPZCJRIXOLXLU-NWBJSICCSA-N
MW645.81 g/mol
LogP4.70
Rot. Bonds11

About N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide

N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 91572502) has the molecular formula C33H35N5O5S2 and a molecular weight of 645.81 g/mol. Its IUPAC name is N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide
PubChem CID91572502
Molecular FormulaC33H35N5O5S2
Molecular Weight645.81 g/mol
Exact Mass645.21
IUPAC NameN-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide
SMILESCN(C)CCN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(N(C)S(=O)(=O)c4ccccc4)cc32)cc1)S(C)(=O)=O
InChIInChI=1S/C33H35N5O5S2/c1-36(2)21-22-38(44(4,40)41)26-17-15-25(16-18-26)34-32(24-11-7-5-8-12-24)31-29-23-27(19-20-30(29)35-33(31)39)37(3)45(42,43)28-13-9-6-10-14-28/h5-20,23,31H,21-22H2,1-4H3,(H,35,39)/b34-32+
InChIKeyWWPZCJRIXOLXLU-NWBJSICCSA-N
XLogP4.70
TPSA119.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.81
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[4-[[(4-methylphenyl)-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]methanesulfonamide
CID 90911655
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90941891
N-[2-(dimethylamino)ethyl]-N-methyl-2-[N-methylsulfonyl-4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide
CID 91030242
2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid
CID 90788794
3-[4-[C-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)-N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]carbonimidoyl]phenyl]propanoic acid
CID 90985896
N-methyl-2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide
CID 91424973
N-[2-(dimethylamino)ethyl]-N-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]acetamide
CID 90969951
methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90845539
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2,3-dihydro-1-benzofuran-5-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]methanesulfonamide
CID 90701300
N,N-dimethyl-2-[methyl-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetamide
CID 90803954
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
N,N-dimethyl-2-[N-methylsulfonyl-3-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetamide
CID 90869064

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide (CID 91572502) is N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide is CN(C)CCN(c1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3ccc(N(C)S(=O)(=O)c4ccccc4)cc32)cc1)S(C)(=O)=O.
What is the InChIKey of N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is WWPZCJRIXOLXLU-NWBJSICCSA-N. The full InChI is InChI=1S/C33H35N5O5S2/c1-36(2)21-22-38(44(4,40)41)26-17-15-25(16-18-26)34-32(24-11-7-5-8-12-24)31-29-23-27(19-20-30(29)35-33(31)39)37(3)45(42,43)28-13-9-6-10-14-28/h5-20,23,31H,21-22H2,1-4H3,(H,35,39)/b34-32+.
What are the key properties of N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide?
N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 645.81 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 91572502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).