4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine

C22H22F2N4O4S — CID 71282402

IUPAC4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine
SMILESO=C(c1ccc2ncc(N3CCOCC3)nc2c1)c1cc(CCCNS(=O)O)cc(F)c1F
InChIInChI=1S/C22H22F2N4O4S/c23-17-11-14(2-1-5-26-33(30)31)10-16(21(17)24)22(29)15-3-4-18-19(12-15)27-20(13-25-18)28-6-8-32-9-7-28/h3-4,10-13,26H,1-2,5-9H2,(H,30,31)
InChIKeyYDIONFXMWSKPQN-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.63
Rot. Bonds8

About 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine

4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine (PubChem CID 71282402) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine.

Molecular Properties

Compound Name4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine
PubChem CID71282402
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine
SMILESO=C(c1ccc2ncc(N3CCOCC3)nc2c1)c1cc(CCCNS(=O)O)cc(F)c1F
InChIInChI=1S/C22H22F2N4O4S/c23-17-11-14(2-1-5-26-33(30)31)10-16(21(17)24)22(29)15-3-4-18-19(12-15)27-20(13-25-18)28-6-8-32-9-7-28/h3-4,10-13,26H,1-2,5-9H2,(H,30,31)
InChIKeyYDIONFXMWSKPQN-UHFFFAOYSA-N
XLogP2.63
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-5-hydroxyphenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone
CID 89478345
N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71268676
bis(2-morpholin-4-ylquinoxalin-6-yl)methanone
CID 151491691
3-chloro-N-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-4-fluorobenzamide
CID 89445214
1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71533640
5-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]-[1,3]oxazolo[5,4-b]pyridine
CID 90080044
N-[2,4-difluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]cyclopropanesulfonamide
CID 71538187
(2,3-difluoro-5-hydroxyphenyl)-(3-piperazin-1-ylquinoxalin-6-yl)methanone
CID 71547456
(2-chloro-3-hydroxyphenyl)-(3-morpholin-4-ylquinoxalin-6-yl)methanone
CID 89478019
4-chloro-3-fluoro-N-[4-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]benzamide
CID 89443057
1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]-1-[3,4-difluoro-5-(3-morpholin-4-ylquinoxaline-6-carbonyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]-3-[3-(trifluoromethyl)phenyl]urea
CID 89443059
2-cyano-7-[2,3,6-trifluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxaline
CID 89421910

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine?
The IUPAC name of 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine (CID 71282402) is 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine.
What is the SMILES notation for 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine?
The canonical SMILES for 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine is O=C(c1ccc2ncc(N3CCOCC3)nc2c1)c1cc(CCCNS(=O)O)cc(F)c1F.
What is the InChIKey of 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine?
The InChIKey is YDIONFXMWSKPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c23-17-11-14(2-1-5-26-33(30)31)10-16(21(17)24)22(29)15-3-4-18-19(12-15)27-20(13-25-18)28-6-8-32-9-7-28/h3-4,10-13,26H,1-2,5-9H2,(H,30,31).
What are the key properties of 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine?
4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine has a molecular weight of 476.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2,3-difluoro-5-[3-(sulfinoamino)propyl]benzoyl]quinoxalin-2-yl]morpholine is sourced from PubChem (CID 71282402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).