N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide

C17H10ClF2N3O3S — CID 135187022

IUPACN-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide
SMILESO=c1ccc2ccc3c(S(=O)(=O)Nc4cc(F)c(Cl)cc4F)c[nH]c3c2[nH]1
InChIInChI=1S/C17H10ClF2N3O3S/c18-10-5-12(20)13(6-11(10)19)23-27(25,26)14-7-21-17-9(14)3-1-8-2-4-15(24)22-16(8)17/h1-7,21,23H,(H,22,24)
InChIKeyPMWBTBZQZXFBCS-UHFFFAOYSA-N
MW409.80 g/mol
LogP3.74
Rot. Bonds3

About N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide

N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide (PubChem CID 135187022) has the molecular formula C17H10ClF2N3O3S and a molecular weight of 409.80 g/mol. Its IUPAC name is N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide
PubChem CID135187022
Molecular FormulaC17H10ClF2N3O3S
Molecular Weight409.80 g/mol
Exact Mass409.01
IUPAC NameN-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide
SMILESO=c1ccc2ccc3c(S(=O)(=O)Nc4cc(F)c(Cl)cc4F)c[nH]c3c2[nH]1
InChIInChI=1S/C17H10ClF2N3O3S/c18-10-5-12(20)13(6-11(10)19)23-27(25,26)14-7-21-17-9(14)3-1-8-2-4-15(24)22-16(8)17/h1-7,21,23H,(H,22,24)
InChIKeyPMWBTBZQZXFBCS-UHFFFAOYSA-N
XLogP3.74
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide?
The IUPAC name of N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide (CID 135187022) is N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide.
What is the SMILES notation for N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide?
The canonical SMILES for N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide is O=c1ccc2ccc3c(S(=O)(=O)Nc4cc(F)c(Cl)cc4F)c[nH]c3c2[nH]1.
What is the InChIKey of N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide?
The InChIKey is PMWBTBZQZXFBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N3O3S/c18-10-5-12(20)13(6-11(10)19)23-27(25,26)14-7-21-17-9(14)3-1-8-2-4-15(24)22-16(8)17/h1-7,21,23H,(H,22,24).
What are the key properties of N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide?
N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide has a molecular weight of 409.80 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-difluorophenyl)-8-oxo-1,9-dihydropyrrolo[3,2-h]quinoline-3-sulfonamide is sourced from PubChem (CID 135187022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).