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

C23H26ClN3O3S — CID 66803500

IUPACN-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIInChI=1S/C23H26ClN3O3S/c24-18-6-7-23-21(14-18)22(16-25-23)17-8-12-27(13-9-17)11-2-1-10-26-31(29,30)20-5-3-4-19(28)15-20/h3-8,14-16,25-26,28H,1-2,9-13H2
InChIKeyDRKYMKSMHOHHEL-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.37
Rot. Bonds8

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

N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide (PubChem CID 66803500) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide
PubChem CID66803500
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC NameN-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIInChI=1S/C23H26ClN3O3S/c24-18-6-7-23-21(14-18)22(16-25-23)17-8-12-27(13-9-17)11-2-1-10-26-31(29,30)20-5-3-4-19(28)15-20/h3-8,14-16,25-26,28H,1-2,9-13H2
InChIKeyDRKYMKSMHOHHEL-UHFFFAOYSA-N
XLogP4.37
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide?
The IUPAC name of N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide (CID 66803500) is N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide?
The canonical SMILES for N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide is O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1.
What is the InChIKey of N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide?
The InChIKey is DRKYMKSMHOHHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c24-18-6-7-23-21(14-18)22(16-25-23)17-8-12-27(13-9-17)11-2-1-10-26-31(29,30)20-5-3-4-19(28)15-20/h3-8,14-16,25-26,28H,1-2,9-13H2.
What are the key properties of N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide?
N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide has a molecular weight of 460.00 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-hydroxybenzenesulfonamide is sourced from PubChem (CID 66803500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).