3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide

C30H32Cl2FN3O3S — CID 164877449

IUPAC3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1cccc(OCCCCC2CCN(Cc3ccccc3)CC2)c1F
InChIInChI=1S/C30H32Cl2FN3O3S/c31-23-12-13-25(30-28(23)24(32)19-34-30)35-40(37,38)27-11-6-10-26(29(27)33)39-18-5-4-7-21-14-16-36(17-15-21)20-22-8-2-1-3-9-22/h1-3,6,8-13,19,21,34-35H,4-5,7,14-18,20H2
InChIKeyDRBCNMVFLCFWRG-UHFFFAOYSA-N
MW604.58 g/mol
LogP7.88
Rot. Bonds11

About 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide

3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide (PubChem CID 164877449) has the molecular formula C30H32Cl2FN3O3S and a molecular weight of 604.58 g/mol. Its IUPAC name is 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
PubChem CID164877449
Molecular FormulaC30H32Cl2FN3O3S
Molecular Weight604.58 g/mol
Exact Mass603.15
IUPAC Name3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1cccc(OCCCCC2CCN(Cc3ccccc3)CC2)c1F
InChIInChI=1S/C30H32Cl2FN3O3S/c31-23-12-13-25(30-28(23)24(32)19-34-30)35-40(37,38)27-11-6-10-26(29(27)33)39-18-5-4-7-21-14-16-36(17-15-21)20-22-8-2-1-3-9-22/h1-3,6,8-13,19,21,34-35H,4-5,7,14-18,20H2
InChIKeyDRBCNMVFLCFWRG-UHFFFAOYSA-N
XLogP7.88
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide
CID 164877807
benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877722
3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
CID 164877895
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide
CID 164877791
N-(3,4-dichloro-1H-indol-7-yl)-1H-pyrazole-4-sulfonamide
CID 155193461
N-[(1-benzylpiperidin-4-yl)methyl]-2,5-difluorobenzenesulfonamide
CID 16887771
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 74227028
1-[(4-fluorophenyl)methyl]-4-(2-phenylperoxyethyl)piperidine
CID 90197963
tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 164877442
tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate
CID 164877615
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine
CID 10025195
2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide
CID 175429372

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide (CID 164877449) is 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(Cl)c2c(Cl)c[nH]c12)c1cccc(OCCCCC2CCN(Cc3ccccc3)CC2)c1F.
What is the InChIKey of 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide?
The InChIKey is DRBCNMVFLCFWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O3S/c31-23-12-13-25(30-28(23)24(32)19-34-30)35-40(37,38)27-11-6-10-26(29(27)33)39-18-5-4-7-21-14-16-36(17-15-21)20-22-8-2-1-3-9-22/h1-3,6,8-13,19,21,34-35H,4-5,7,14-18,20H2.
What are the key properties of 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide?
3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide has a molecular weight of 604.58 g/mol, XLogP of 7.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164877449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).