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

C32H37N5O4S — CID 123891987

IUPACN-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C32H37N5O4S/c1-4-5-17-36(3)42(40,41)26-15-16-28-27(22-26)29(31(38)34-28)30(23-9-7-6-8-10-23)33-25-13-11-24(12-14-25)32(39)37-20-18-35(2)19-21-37/h6-16,22,29H,4-5,17-21H2,1-3H3,(H,34,38)/b33-30+
InChIKeyKAQAFRYNOBYOMH-KKYHWDRJSA-N
MW587.75 g/mol
LogP4.35
Rot. Bonds9

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

N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide (PubChem CID 123891987) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
PubChem CID123891987
Molecular FormulaC32H37N5O4S
Molecular Weight587.75 g/mol
Exact Mass587.26
IUPAC NameN-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
InChIInChI=1S/C32H37N5O4S/c1-4-5-17-36(3)42(40,41)26-15-16-28-27(22-26)29(31(38)34-28)30(23-9-7-6-8-10-23)33-25-13-11-24(12-14-25)32(39)37-20-18-35(2)19-21-37/h6-16,22,29H,4-5,17-21H2,1-3H3,(H,34,38)/b33-30+
InChIKeyKAQAFRYNOBYOMH-KKYHWDRJSA-N
XLogP4.35
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(morpholine-4-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 123288676
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-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
N-[3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl]ethanesulfonamide
CID 91458473
N-butyl-4-(4-ethylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 109060391
N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]pyridine-3-sulfonamide
CID 91166281
2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-5-sulfonamide
CID 123445843
N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 109064399
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The IUPAC name of N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide (CID 123891987) is N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide.
What is the SMILES notation for N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The canonical SMILES for N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide is CCCCN(C)S(=O)(=O)c1ccc2c(c1)C(/C(=N/c1ccc(C(=O)N3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2.
What is the InChIKey of N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
The InChIKey is KAQAFRYNOBYOMH-KKYHWDRJSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-4-5-17-36(3)42(40,41)26-15-16-28-27(22-26)29(31(38)34-28)30(23-9-7-6-8-10-23)33-25-13-11-24(12-14-25)32(39)37-20-18-35(2)19-21-37/h6-16,22,29H,4-5,17-21H2,1-3H3,(H,34,38)/b33-30+.
What are the key properties of N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide?
N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide has a molecular weight of 587.75 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-3-[N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 123891987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).