4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide

C15H19FN2O3S — CID 99997715

IUPAC4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC[C@H](O)c1cccn1C
InChIInChI=1S/C15H19FN2O3S/c1-11-10-12(16)5-6-15(11)22(20,21)17-8-7-14(19)13-4-3-9-18(13)2/h3-6,9-10,14,17,19H,7-8H2,1-2H3/t14-/m0/s1
InChIKeyMTSAAVRHWYCBLQ-AWEZNQCLSA-N
MW326.39 g/mol
LogP1.87
Rot. Bonds6

About 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide

4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide (PubChem CID 99997715) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide
PubChem CID99997715
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC[C@H](O)c1cccn1C
InChIInChI=1S/C15H19FN2O3S/c1-11-10-12(16)5-6-15(11)22(20,21)17-8-7-14(19)13-4-3-9-18(13)2/h3-6,9-10,14,17,19H,7-8H2,1-2H3/t14-/m0/s1
InChIKeyMTSAAVRHWYCBLQ-AWEZNQCLSA-N
XLogP1.87
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide (CID 99997715) is 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC[C@H](O)c1cccn1C.
What is the InChIKey of 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide?
The InChIKey is MTSAAVRHWYCBLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-11-10-12(16)5-6-15(11)22(20,21)17-8-7-14(19)13-4-3-9-18(13)2/h3-6,9-10,14,17,19H,7-8H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide?
4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide has a molecular weight of 326.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 99997715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).