6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide

C17H14ClF2N3O3S — CID 135187114

IUPAC6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide
SMILESCCO/C=C/c1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F
InChIInChI=1S/C17H14ClF2N3O3S/c1-2-26-6-5-10-7-13(19)17(22-16(10)20)23-27(24,25)15-9-21-14-8-11(18)3-4-12(14)15/h3-9,21H,2H2,1H3,(H,22,23)/b6-5+
InChIKeyIEJXHENFRJWNQF-AATRIKPKSA-N
MW413.83 g/mol
LogP4.30
Rot. Bonds6

About 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide

6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide (PubChem CID 135187114) has the molecular formula C17H14ClF2N3O3S and a molecular weight of 413.83 g/mol. Its IUPAC name is 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide
PubChem CID135187114
Molecular FormulaC17H14ClF2N3O3S
Molecular Weight413.83 g/mol
Exact Mass413.04
IUPAC Name6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide
SMILESCCO/C=C/c1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F
InChIInChI=1S/C17H14ClF2N3O3S/c1-2-26-6-5-10-7-13(19)17(22-16(10)20)23-27(24,25)15-9-21-14-8-11(18)3-4-12(14)15/h3-9,21H,2H2,1H3,(H,22,23)/b6-5+
InChIKeyIEJXHENFRJWNQF-AATRIKPKSA-N
XLogP4.30
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide (CID 135187114) is 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide is CCO/C=C/c1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc1F.
What is the InChIKey of 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide?
The InChIKey is IEJXHENFRJWNQF-AATRIKPKSA-N. The full InChI is InChI=1S/C17H14ClF2N3O3S/c1-2-26-6-5-10-7-13(19)17(22-16(10)20)23-27(24,25)15-9-21-14-8-11(18)3-4-12(14)15/h3-9,21H,2H2,1H3,(H,22,23)/b6-5+.
What are the key properties of 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide?
6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide has a molecular weight of 413.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[(E)-2-ethoxyethenyl]-3,6-difluoro-2-pyridinyl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 135187114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).