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

C22H24ClN3O3S — CID 56944954

IUPACN-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIInChI=1S/C22H24ClN3O3S/c23-17-5-6-22-20(13-17)21(15-24-22)16-7-11-26(12-8-16)10-2-9-25-30(28,29)19-4-1-3-18(27)14-19/h1,3-7,13-15,24-25,27H,2,8-12H2
InChIKeyLPJJPPHJSYTROB-UHFFFAOYSA-N
MW445.97 g/mol
LogP3.98
Rot. Bonds7

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

N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide (PubChem CID 56944954) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide
PubChem CID56944954
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC NameN-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide
SMILESO=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIInChI=1S/C22H24ClN3O3S/c23-17-5-6-22-20(13-17)21(15-24-22)16-7-11-26(12-8-16)10-2-9-25-30(28,29)19-4-1-3-18(27)14-19/h1,3-7,13-15,24-25,27H,2,8-12H2
InChIKeyLPJJPPHJSYTROB-UHFFFAOYSA-N
XLogP3.98
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.98
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-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide?
The IUPAC name of N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide (CID 56944954) is N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide?
The canonical SMILES for N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide is O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1.
What is the InChIKey of N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide?
The InChIKey is LPJJPPHJSYTROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c23-17-5-6-22-20(13-17)21(15-24-22)16-7-11-26(12-8-16)10-2-9-25-30(28,29)19-4-1-3-18(27)14-19/h1,3-7,13-15,24-25,27H,2,8-12H2.
What are the key properties of N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide?
N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide has a molecular weight of 445.97 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-3-hydroxybenzenesulfonamide is sourced from PubChem (CID 56944954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).