5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide

C22H20ClN5O4S3 — CID 3963778

IUPAC5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)s1
InChIInChI=1S/C22H20ClN5O4S3/c23-19-10-11-20(33-19)34(29,30)27-22-21(25-17-8-1-2-9-18(17)26-22)24-15-6-5-7-16(14-15)35(31,32)28-12-3-4-13-28/h1-2,5-11,14H,3-4,12-13H2,(H,24,25)(H,26,27)
InChIKeyROINCIMLQJZYRL-UHFFFAOYSA-N
MW550.09 g/mol
LogP4.67
Rot. Bonds7

About 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide

5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide (PubChem CID 3963778) has the molecular formula C22H20ClN5O4S3 and a molecular weight of 550.09 g/mol. Its IUPAC name is 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
PubChem CID3963778
Molecular FormulaC22H20ClN5O4S3
Molecular Weight550.09 g/mol
Exact Mass549.04
IUPAC Name5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)s1
InChIInChI=1S/C22H20ClN5O4S3/c23-19-10-11-20(33-19)34(29,30)27-22-21(25-17-8-1-2-9-18(17)26-22)24-15-6-5-7-16(14-15)35(31,32)28-12-3-4-13-28/h1-2,5-11,14H,3-4,12-13H2,(H,24,25)(H,26,27)
InChIKeyROINCIMLQJZYRL-UHFFFAOYSA-N
XLogP4.67
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.09
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-2-methyl-N-[3-(3-piperidin-1-ylsulfonylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 5072829
5-chloro-N-[3-(2-chloroanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2444236
5-chloro-N-[3-(4-hydroxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2444182
N-[3-(3-chloroanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2309498
N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
5-bromo-N-[3-[3-[(2-methoxyphenyl)sulfamoyl]anilino]quinoxalin-2-yl]thiophene-2-sulfonamide
CID 5222632
5-bromo-N-[3-(3-hydroxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2443953
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
CID 2919639
N-(3-anilinoquinoxalin-2-yl)-5-bromothiophene-2-sulfonamide
CID 2444391
3-[[3-[(3-chlorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
CID 1401039
5-chloro-N-(3-pyrrolidin-1-ylphenyl)thiophene-2-sulfonamide
CID 110361652
4-chloro-N-[3-(3-hydroxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1024035

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide (CID 3963778) is 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide?
The InChIKey is ROINCIMLQJZYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4S3/c23-19-10-11-20(33-19)34(29,30)27-22-21(25-17-8-1-2-9-18(17)26-22)24-15-6-5-7-16(14-15)35(31,32)28-12-3-4-13-28/h1-2,5-11,14H,3-4,12-13H2,(H,24,25)(H,26,27).
What are the key properties of 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide?
5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide has a molecular weight of 550.09 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(3-pyrrolidin-1-ylsulfonylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 3963778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).