N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide

C31H36N4O3S — CID 91284360

IUPACN-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCCCC3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C31H36N4O3S/c1-22(2)39(37,38)34-26-16-17-28-27(20-26)29(31(36)33-28)30(24-10-6-5-7-11-24)32-25-14-12-23(13-15-25)21-35-18-8-3-4-9-19-35/h5-7,10-17,20,22,29,34H,3-4,8-9,18-19,21H2,1-2H3,(H,33,36)/b32-30+
InChIKeyOOGONDNUFDTBCV-NHQGMKOOSA-N
MW544.72 g/mol
LogP6.07
Rot. Bonds8

About N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide

N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide (PubChem CID 91284360) has the molecular formula C31H36N4O3S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide
PubChem CID91284360
Molecular FormulaC31H36N4O3S
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC NameN-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCCCC3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C31H36N4O3S/c1-22(2)39(37,38)34-26-16-17-28-27(20-26)29(31(36)33-28)30(24-10-6-5-7-11-24)32-25-14-12-23(13-15-25)21-35-18-8-3-4-9-19-35/h5-7,10-17,20,22,29,34H,3-4,8-9,18-19,21H2,1-2H3,(H,33,36)/b32-30+
InChIKeyOOGONDNUFDTBCV-NHQGMKOOSA-N
XLogP6.07
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 56.07
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-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide
CID 91458473
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-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]benzenesulfonamide
CID 90733148
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
N-[2-oxo-3-[C-phenyl-N-[4-(piperazin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
CID 90967329
2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123445843
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-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
CID 91412913
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-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide?
The IUPAC name of N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide (CID 91284360) is N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCCCC3)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide?
The InChIKey is OOGONDNUFDTBCV-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H36N4O3S/c1-22(2)39(37,38)34-26-16-17-28-27(20-26)29(31(36)33-28)30(24-10-6-5-7-11-24)32-25-14-12-23(13-15-25)21-35-18-8-3-4-9-19-35/h5-7,10-17,20,22,29,34H,3-4,8-9,18-19,21H2,1-2H3,(H,33,36)/b32-30+.
What are the key properties of N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide?
N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide has a molecular weight of 544.72 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[4-(azepan-1-ylmethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]propane-2-sulfonamide is sourced from PubChem (CID 91284360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).