N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide

C17H16Cl2FN3O3S — CID 58086175

IUPACN-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C17H16Cl2FN3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,16,23-24H,2,5H2,1H3,(H,21,22)
InChIKeyVGUJALCZBZPKKX-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.24
Rot. Bonds6

About N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide

N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 58086175) has the molecular formula C17H16Cl2FN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID58086175
Molecular FormulaC17H16Cl2FN3O3S
Molecular Weight432.30 g/mol
Exact Mass431.03
IUPAC NameN-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F
InChIInChI=1S/C17H16Cl2FN3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,16,23-24H,2,5H2,1H3,(H,21,22)
InChIKeyVGUJALCZBZPKKX-UHFFFAOYSA-N
XLogP4.24
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide (CID 58086175) is N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(Cl)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F.
What is the InChIKey of N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is VGUJALCZBZPKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,16,23-24H,2,5H2,1H3,(H,21,22).
What are the key properties of N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?
N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 432.30 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).