3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

C34H38N4O4S — CID 123199785

IUPAC3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CC4CCCC3C4)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C34H38N4O4S/c1-3-4-19-37(2)43(41,42)28-17-18-30-29(21-28)31(33(39)36-30)32(24-10-6-5-7-11-24)35-26-15-13-25(14-16-26)34(40)38-22-23-9-8-12-27(38)20-23/h5-7,10-11,13-18,21,23,27,31H,3-4,8-9,12,19-20,22H2,1-2H3,(H,36,39)/b35-32+
InChIKeyCDUPOJACMMAFEC-LVYIWIAJSA-N
MW598.77 g/mol
LogP5.98
Rot. Bonds9

About 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 123199785) has the molecular formula C34H38N4O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound Name3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID123199785
Molecular FormulaC34H38N4O4S
Molecular Weight598.77 g/mol
Exact Mass598.26
IUPAC Name3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CC4CCCC3C4)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C34H38N4O4S/c1-3-4-19-37(2)43(41,42)28-17-18-30-29(21-28)31(33(39)36-30)32(24-10-6-5-7-11-24)35-26-15-13-25(14-16-26)34(40)38-22-23-9-8-12-27(38)20-23/h5-7,10-11,13-18,21,23,27,31H,3-4,8-9,12,19-20,22H2,1-2H3,(H,36,39)/b35-32+
InChIKeyCDUPOJACMMAFEC-LVYIWIAJSA-N
XLogP5.98
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-methyl-2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123614996
N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123891987
N-butyl-N-methyl-3-[N-[4-(morpholine-4-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123288676
N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123396792
N,N-dimethyl-2-[methyl-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetamide
CID 90803954
2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123445843
3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-N,N-dimethyl-2-oxo-1,3-dihydroindole-5-carboxamide
CID 57206579
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
3-(C,N-diphenylcarbonimidoyl)-2-oxo-N-propyl-1,3-dihydroindole-5-carboxamide
CID 57063988
N-[3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-1-sulfonamide
CID 91359666
N-[3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]-N-methylbenzenesulfonamide
CID 91572502
N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123450750

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 123199785) is 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is CCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CC4CCCC3C4)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is CDUPOJACMMAFEC-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H38N4O4S/c1-3-4-19-37(2)43(41,42)28-17-18-30-29(21-28)31(33(39)36-30)32(24-10-6-5-7-11-24)35-26-15-13-25(14-16-26)34(40)38-22-23-9-8-12-27(38)20-23/h5-7,10-11,13-18,21,23,27,31H,3-4,8-9,12,19-20,22H2,1-2H3,(H,36,39)/b35-32+.
What are the key properties of 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 598.77 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-(6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]-C-phenylcarbonimidoyl]-N-butyl-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 123199785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).