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

C24H28FN3O2S — CID 66801425

IUPACN-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIInChI=1S/C24H28FN3O2S/c1-18-5-4-6-21(15-18)31(29,30)27-11-2-3-12-28-13-9-19(10-14-28)23-17-26-24-8-7-20(25)16-22(23)24/h4-9,15-17,26-27H,2-3,10-14H2,1H3
InChIKeyOEOARPDKGPPHKL-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.46
Rot. Bonds8

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

N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide (PubChem CID 66801425) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide
PubChem CID66801425
Molecular FormulaC24H28FN3O2S
Molecular Weight441.57 g/mol
Exact Mass441.19
IUPAC NameN-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIInChI=1S/C24H28FN3O2S/c1-18-5-4-6-21(15-18)31(29,30)27-11-2-3-12-28-13-9-19(10-14-28)23-17-26-24-8-7-20(25)16-22(23)24/h4-9,15-17,26-27H,2-3,10-14H2,1H3
InChIKeyOEOARPDKGPPHKL-UHFFFAOYSA-N
XLogP4.46
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.46
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 N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide (CID 66801425) is N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1.
What is the InChIKey of N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide?
The InChIKey is OEOARPDKGPPHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S/c1-18-5-4-6-21(15-18)31(29,30)27-11-2-3-12-28-13-9-19(10-14-28)23-17-26-24-8-7-20(25)16-22(23)24/h4-9,15-17,26-27H,2-3,10-14H2,1H3.
What are the key properties of N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide?
N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide has a molecular weight of 441.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 66801425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).