N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

C34H42N4O3S — CID 123396792

IUPACN-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN(C)C3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C34H42N4O3S/c1-4-5-22-38(3)42(40,41)29-20-21-31-30(23-29)32(34(39)36-31)33(26-12-8-6-9-13-26)35-27-18-16-25(17-19-27)24-37(2)28-14-10-7-11-15-28/h6,8-9,12-13,16-21,23,28,32H,4-5,7,10-11,14-15,22,24H2,1-3H3,(H,36,39)/b35-33+
InChIKeyIFVRJFTZXNHYLF-LAPDZXRHSA-N
MW586.80 g/mol
LogP6.73
Rot. Bonds11

About N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide

N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 123396792) has the molecular formula C34H42N4O3S and a molecular weight of 586.80 g/mol. Its IUPAC name is N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID123396792
Molecular FormulaC34H42N4O3S
Molecular Weight586.80 g/mol
Exact Mass586.30
IUPAC NameN-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN(C)C3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C34H42N4O3S/c1-4-5-22-38(3)42(40,41)29-20-21-31-30(23-29)32(34(39)36-31)33(26-12-8-6-9-13-26)35-27-18-16-25(17-19-27)24-37(2)28-14-10-7-11-15-28/h6,8-9,12-13,16-21,23,28,32H,4-5,7,10-11,14-15,22,24H2,1-3H3,(H,36,39)/b35-33+
InChIKeyIFVRJFTZXNHYLF-LAPDZXRHSA-N
XLogP6.73
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 56.73
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
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
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
2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123445843
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
N,N-dimethyl-2-[methyl-[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]sulfonylamino]acetamide
CID 90803954
N-[3-[N-[4-(diethylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]cyclopropanesulfonamide
CID 91412913
7-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]indol-6-one
CID 90792619
N-(cyanomethyl)-2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123450750
methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90940071
4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
CID 91568038

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 123396792) is N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is CCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(CN(C)C3CCCCC3)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is IFVRJFTZXNHYLF-LAPDZXRHSA-N. The full InChI is InChI=1S/C34H42N4O3S/c1-4-5-22-38(3)42(40,41)29-20-21-31-30(23-29)32(34(39)36-31)33(26-12-8-6-9-13-26)35-27-18-16-25(17-19-27)24-37(2)28-14-10-7-11-15-28/h6,8-9,12-13,16-21,23,28,32H,4-5,7,10-11,14-15,22,24H2,1-3H3,(H,36,39)/b35-33+.
What are the key properties of N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide?
N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 586.80 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-N-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 123396792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).