N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide

C26H36N4O3S — CID 156806659

IUPACN-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
SMILESCc1[nH]c2ccccc2c1CCCNS(=O)(=O)c1ccc(OCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C26H36N4O3S/c1-21-24(25-7-3-4-9-26(25)28-21)8-5-14-27-34(31,32)23-12-10-22(11-13-23)33-20-6-15-30-18-16-29(2)17-19-30/h3-4,7,9-13,27-28H,5-6,8,14-20H2,1-2H3
InChIKeyHGMWCKIQEIWOQS-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.40
Rot. Bonds11

About N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide

N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide (PubChem CID 156806659) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
PubChem CID156806659
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC NameN-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
SMILESCc1[nH]c2ccccc2c1CCCNS(=O)(=O)c1ccc(OCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C26H36N4O3S/c1-21-24(25-7-3-4-9-26(25)28-21)8-5-14-27-34(31,32)23-12-10-22(11-13-23)33-20-6-15-30-18-16-29(2)17-19-30/h3-4,7,9-13,27-28H,5-6,8,14-20H2,1-2H3
InChIKeyHGMWCKIQEIWOQS-UHFFFAOYSA-N
XLogP3.40
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
CID 156806673
3-fluoro-N-[3-(1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide
CID 156806755
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
4-(2-methoxyethoxy)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 134007687
N-[3-(5-chloro-1H-indol-3-yl)propyl]-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 156806832
4-[3-(2-methyl-1H-indol-3-yl)propyl]morpholine
CID 170870878
4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 70906019
N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxybenzenesulfonamide
CID 110445870
4-ethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3964819
N-hydroxy-3-[[4-[(2-methyl-1H-indol-3-yl)methoxy]phenyl]sulfonylamino]-2-piperidin-1-ylpropanamide
CID 75306296
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
2,4-dimethoxy-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 113085538

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide?
The IUPAC name of N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide (CID 156806659) is N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide.
What is the SMILES notation for N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide?
The canonical SMILES for N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide is Cc1[nH]c2ccccc2c1CCCNS(=O)(=O)c1ccc(OCCCN2CCN(C)CC2)cc1.
What is the InChIKey of N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide?
The InChIKey is HGMWCKIQEIWOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-21-24(25-7-3-4-9-26(25)28-21)8-5-14-27-34(31,32)23-12-10-22(11-13-23)33-20-6-15-30-18-16-29(2)17-19-30/h3-4,7,9-13,27-28H,5-6,8,14-20H2,1-2H3.
What are the key properties of N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide?
N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide has a molecular weight of 484.67 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1H-indol-3-yl)propyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]benzenesulfonamide is sourced from PubChem (CID 156806659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).