2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid

C14H17FN2O4S — CID 122069969

IUPAC2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C14H17FN2O4S/c1-8(2)6-11(14(18)19)17-22(20,21)12-7-16-10-5-3-4-9(15)13(10)12/h3-5,7-8,11,16-17H,6H2,1-2H3,(H,18,19)
InChIKeyBDWGCBWQASYVFX-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.08
Rot. Bonds6

About 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid

2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 122069969) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid
PubChem CID122069969
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C14H17FN2O4S/c1-8(2)6-11(14(18)19)17-22(20,21)12-7-16-10-5-3-4-9(15)13(10)12/h3-5,7-8,11,16-17H,6H2,1-2H3,(H,18,19)
InChIKeyBDWGCBWQASYVFX-UHFFFAOYSA-N
XLogP2.08
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
4-fluoro-N-[(1R)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]-1H-indole-3-sulfonamide
CID 124628545
2-[(4-aminonaphthalen-1-yl)sulfonylamino]-4-methylpentanoic acid
CID 68798786
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid (CID 122069969) is 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid is CC(C)CC(NS(=O)(=O)c1c[nH]c2cccc(F)c12)C(=O)O.
What is the InChIKey of 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is BDWGCBWQASYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-8(2)6-11(14(18)19)17-22(20,21)12-7-16-10-5-3-4-9(15)13(10)12/h3-5,7-8,11,16-17H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid?
2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122069969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).