4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide

C21H24FN4O4S+ — CID 126574737

IUPAC4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide
SMILESNC(=O)[N+]1(CCNS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CCOCC1
InChIInChI=1S/C21H23FN4O4S/c22-16-3-6-18-19(14-24-20(18)13-16)15-1-4-17(5-2-15)31(28,29)25-7-8-26(21(23)27)9-11-30-12-10-26/h1-6,13-14,24-25H,7-12H2,(H-,23,27)/p+1
InChIKeyNBKNFNMTYZUVQL-UHFFFAOYSA-O
MW447.51 g/mol
LogP2.18
Rot. Bonds6

About 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide

4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide (PubChem CID 126574737) has the molecular formula C21H24FN4O4S+ and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide
PubChem CID126574737
Molecular FormulaC21H24FN4O4S+
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide
SMILESNC(=O)[N+]1(CCNS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CCOCC1
InChIInChI=1S/C21H23FN4O4S/c22-16-3-6-18-19(14-24-20(18)13-16)15-1-4-17(5-2-15)31(28,29)25-7-8-26(21(23)27)9-11-30-12-10-26/h1-6,13-14,24-25H,7-12H2,(H-,23,27)/p+1
InChIKeyNBKNFNMTYZUVQL-UHFFFAOYSA-O
XLogP2.18
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide with MolForge

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Related Compounds

4-(6-fluoro-1H-indol-3-yl)benzenesulfonamide;oxolane
CID 145257869
4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 126584259
4-(6-fluoro-1H-indol-3-yl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 126584383
3-[[2-ethyl-4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]propanamide
CID 126574732
4-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamoyl]butanamide
CID 140892882
N-(2-aminoethyl)-2-chloro-5-(6-fluoro-1H-indol-3-yl)benzenesulfonamide
CID 126574745
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951
(3-carbamoylcyclobutyl)-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfamic acid
CID 135285814
[(2S,4S)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 126583952
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 135285771
[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-yl]methanol
CID 126583937
(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine
CID 126584248

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide?
The IUPAC name of 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide (CID 126574737) is 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide.
What is the SMILES notation for 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide?
The canonical SMILES for 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide is NC(=O)[N+]1(CCNS(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CCOCC1.
What is the InChIKey of 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide?
The InChIKey is NBKNFNMTYZUVQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23FN4O4S/c22-16-3-6-18-19(14-24-20(18)13-16)15-1-4-17(5-2-15)31(28,29)25-7-8-26(21(23)27)9-11-30-12-10-26/h1-6,13-14,24-25H,7-12H2,(H-,23,27)/p+1.
What are the key properties of 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide?
4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide is sourced from PubChem (CID 126574737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).