N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide

C22H22N4O2S2 — CID 2310349

IUPACN-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
SMILESCCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-2-3-7-16-11-13-17(14-12-16)23-21-22(25-19-9-5-4-8-18(19)24-21)26-30(27,28)20-10-6-15-29-20/h4-6,8-15H,2-3,7H2,1H3,(H,23,24)(H,25,26)
InChIKeyOQOALGFCXILITR-UHFFFAOYSA-N
MW438.58 g/mol
LogP5.58
Rot. Bonds8

About N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide

N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide (PubChem CID 2310349) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
PubChem CID2310349
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC NameN-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
SMILESCCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-2-3-7-16-11-13-17(14-12-16)23-21-22(25-19-9-5-4-8-18(19)24-21)26-30(27,28)20-10-6-15-29-20/h4-6,8-15H,2-3,7H2,1H3,(H,23,24)(H,25,26)
InChIKeyOQOALGFCXILITR-UHFFFAOYSA-N
XLogP5.58
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-hydroxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2310368
N-[3-(3,4-dimethylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 1383338
N-[3-[4-(trifluoromethoxy)anilino]quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2310739
N-[3-(3-methoxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2309402
N-[3-(2,5-dimethylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 1399792
N-[3-[[(1R)-1-phenylethyl]amino]quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2309799
N-[4-(3-phenylpropylamino)phenyl]thiophene-2-sulfonamide
CID 112984772
N-[3-(4-methoxyphenyl)propyl]thiophene-2-sulfonamide
CID 47330584
N-[4-(4-ethoxyanilino)phenyl]thiophene-2-sulfonamide
CID 112987709
N-pentyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39266553
N-(3-anilinoquinoxalin-2-yl)-5-bromothiophene-2-sulfonamide
CID 2444391
ethyl 2-[[3-(thiophen-2-ylsulfonylamino)quinoxalin-2-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2311551

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide (CID 2310349) is N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide is CCCCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide?
The InChIKey is OQOALGFCXILITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-2-3-7-16-11-13-17(14-12-16)23-21-22(25-19-9-5-4-8-18(19)24-21)26-30(27,28)20-10-6-15-29-20/h4-6,8-15H,2-3,7H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide?
N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide has a molecular weight of 438.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-butylanilino)quinoxalin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 2310349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).