N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide

C26H27ClN4O3S — CID 89004946

IUPACN-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4cccnc4Cl)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H27ClN4O3S/c1-2-15-35(32,33)30-18-10-8-17(9-11-18)25-24(28)21-13-12-20(34-23-7-4-14-29-26(23)27)16-22(21)31(25)19-5-3-6-19/h4,7-14,16,19,30H,2-3,5-6,15,28H2,1H3
InChIKeyFEHBANLMZUAZPQ-UHFFFAOYSA-N
MW511.05 g/mol
LogP6.61
Rot. Bonds8

About N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide

N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide (PubChem CID 89004946) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide
PubChem CID89004946
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC NameN-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4cccnc4Cl)cc3n2C2CCC2)cc1
InChIInChI=1S/C26H27ClN4O3S/c1-2-15-35(32,33)30-18-10-8-17(9-11-18)25-24(28)21-13-12-20(34-23-7-4-14-29-26(23)27)16-22(21)31(25)19-5-3-6-19/h4,7-14,16,19,30H,2-3,5-6,15,28H2,1H3
InChIKeyFEHBANLMZUAZPQ-UHFFFAOYSA-N
XLogP6.61
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide (CID 89004946) is N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4cccnc4Cl)cc3n2C2CCC2)cc1.
What is the InChIKey of N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide?
The InChIKey is FEHBANLMZUAZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-2-15-35(32,33)30-18-10-8-17(9-11-18)25-24(28)21-13-12-20(34-23-7-4-14-29-26(23)27)16-22(21)31(25)19-5-3-6-19/h4,7-14,16,19,30H,2-3,5-6,15,28H2,1H3.
What are the key properties of N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide?
N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide has a molecular weight of 511.05 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-6-[(2-chloro-3-pyridinyl)oxy]-1-cyclobutylindol-2-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 89004946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).