3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide

C23H25Cl2N3O2S — CID 56944863

IUPAC3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H25Cl2N3O2S/c24-18-4-3-5-20(14-18)31(29,30)27-10-1-2-11-28-12-8-17(9-13-28)22-16-26-23-7-6-19(25)15-21(22)23/h3-8,14-16,26-27H,1-2,9-13H2
InChIKeyKRHFNHTVKDCQGV-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.32
Rot. Bonds8

About 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide

3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide (PubChem CID 56944863) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide
PubChem CID56944863
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC Name3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H25Cl2N3O2S/c24-18-4-3-5-20(14-18)31(29,30)27-10-1-2-11-28-12-8-17(9-13-28)22-16-26-23-7-6-19(25)15-21(22)23/h3-8,14-16,26-27H,1-2,9-13H2
InChIKeyKRHFNHTVKDCQGV-UHFFFAOYSA-N
XLogP5.32
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide (CID 56944863) is 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide is O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide?
The InChIKey is KRHFNHTVKDCQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2S/c24-18-4-3-5-20(14-18)31(29,30)27-10-1-2-11-28-12-8-17(9-13-28)22-16-26-23-7-6-19(25)15-21(22)23/h3-8,14-16,26-27H,1-2,9-13H2.
What are the key properties of 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide?
3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide has a molecular weight of 478.45 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 56944863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).