N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide

C33H32N4O3S — CID 90733148

IUPACN-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide
SMILESO=C1Nc2cc(NS(=O)(=O)c3ccccc3)ccc2C1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C33H32N4O3S/c38-33-31(29-19-18-27(22-30(29)35-33)36-41(39,40)28-12-6-2-7-13-28)32(25-10-4-1-5-11-25)34-26-16-14-24(15-17-26)23-37-20-8-3-9-21-37/h1-2,4-7,10-19,22,31,36H,3,8-9,20-21,23H2,(H,35,38)/b34-32+
InChIKeyDJWLKOVQOAMQRR-NWBJSICCSA-N
MW564.71 g/mol
LogP6.33
Rot. Bonds8

About N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide

N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide (PubChem CID 90733148) has the molecular formula C33H32N4O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide
PubChem CID90733148
Molecular FormulaC33H32N4O3S
Molecular Weight564.71 g/mol
Exact Mass564.22
IUPAC NameN-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide
SMILESO=C1Nc2cc(NS(=O)(=O)c3ccccc3)ccc2C1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1
InChIInChI=1S/C33H32N4O3S/c38-33-31(29-19-18-27(22-30(29)35-33)36-41(39,40)28-12-6-2-7-13-28)32(25-10-4-1-5-11-25)34-26-16-14-24(15-17-26)23-37-20-8-3-9-21-37/h1-2,4-7,10-19,22,31,36H,3,8-9,20-21,23H2,(H,35,38)/b34-32+
InChIKeyDJWLKOVQOAMQRR-NWBJSICCSA-N
XLogP6.33
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
CID 91568038
4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
CID 91384670
N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]pyridine-2-sulfonamide
CID 91271597
N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide
CID 91284360
2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123445843
N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide
CID 91458473
N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123450750
N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide
CID 91136238
N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
CID 90967329
1,1,1-trifluoro-N-[3-[N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]methanesulfonamide
CID 91136327
3-[3-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]phenyl]propanoic acid
CID 91249524
N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide
CID 123594038

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide?
The IUPAC name of N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide (CID 90733148) is N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide?
The canonical SMILES for N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide is O=C1Nc2cc(NS(=O)(=O)c3ccccc3)ccc2C1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1.
What is the InChIKey of N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide?
The InChIKey is DJWLKOVQOAMQRR-NWBJSICCSA-N. The full InChI is InChI=1S/C33H32N4O3S/c38-33-31(29-19-18-27(22-30(29)35-33)36-41(39,40)28-12-6-2-7-13-28)32(25-10-4-1-5-11-25)34-26-16-14-24(15-17-26)23-37-20-8-3-9-21-37/h1-2,4-7,10-19,22,31,36H,3,8-9,20-21,23H2,(H,35,38)/b34-32+.
What are the key properties of N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide?
N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide has a molecular weight of 564.71 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide is sourced from PubChem (CID 90733148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).