4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide

C20H28FN3O3S — CID 66882499

IUPAC4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
SMILESCCCNCCOc1ccc(NS(=O)(=O)c2ccc([C@H](C)CF)cc2)c(C)n1
InChIInChI=1S/C20H28FN3O3S/c1-4-11-22-12-13-27-20-10-9-19(16(3)23-20)24-28(25,26)18-7-5-17(6-8-18)15(2)14-21/h5-10,15,22,24H,4,11-14H2,1-3H3/t15-/m1/s1
InChIKeyCJLZLMHMLBWBHD-OAHLLOKOSA-N
MW409.53 g/mol
LogP3.64
Rot. Bonds11

About 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide

4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide (PubChem CID 66882499) has the molecular formula C20H28FN3O3S and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
PubChem CID66882499
Molecular FormulaC20H28FN3O3S
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
SMILESCCCNCCOc1ccc(NS(=O)(=O)c2ccc([C@H](C)CF)cc2)c(C)n1
InChIInChI=1S/C20H28FN3O3S/c1-4-11-22-12-13-27-20-10-9-19(16(3)23-20)24-28(25,26)18-7-5-17(6-8-18)15(2)14-21/h5-10,15,22,24H,4,11-14H2,1-3H3/t15-/m1/s1
InChIKeyCJLZLMHMLBWBHD-OAHLLOKOSA-N
XLogP3.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-1-fluoropropan-2-yl]-N-[2-methoxy-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
CID 66883107
4-(2-fluoroethoxy)-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
CID 24785114
4-[(2S)-1,1-difluoropropan-2-yl]-N-[2-methoxy-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
CID 24784872
4-(2,2-difluoroethoxy)-N-[2-methoxy-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
CID 87189625
N-[4-methoxy-2-[2-(propylamino)ethoxy]pyrimidin-5-yl]-4-propan-2-ylbenzenesulfonamide
CID 66720161
N-propan-2-yl-4-[2-(propylamino)ethoxy]benzenesulfonamide
CID 62349082
4-(2-fluoroethoxy)-N-[2-methoxy-6-[2-(propan-2-ylamino)ethoxy]-3-pyridinyl]benzenesulfonamide
CID 90690627
4-(1-fluoropropan-2-yl)-N-[2-methyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]benzenesulfonamide
CID 174591421
(2S)-4-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylamino]-6-methyl-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 70645053
N,N-dimethyl-6-[2-(propylamino)ethoxy]pyridine-3-sulfonamide
CID 103341282
N-(5-bromo-2-methyl-6-piperazin-1-yl-3-pyridinyl)-4-[(2S)-1-fluoropropan-2-yl]benzenesulfonamide
CID 67373780
4-[(2S)-butan-2-yl]-N-(5-fluoro-2-methylphenyl)benzenesulfonamide
CID 8501128

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide (CID 66882499) is 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide is CCCNCCOc1ccc(NS(=O)(=O)c2ccc([C@H](C)CF)cc2)c(C)n1.
What is the InChIKey of 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide?
The InChIKey is CJLZLMHMLBWBHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28FN3O3S/c1-4-11-22-12-13-27-20-10-9-19(16(3)23-20)24-28(25,26)18-7-5-17(6-8-18)15(2)14-21/h5-10,15,22,24H,4,11-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide?
4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide has a molecular weight of 409.53 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-fluoropropan-2-yl]-N-[2-methyl-6-[2-(propylamino)ethoxy]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 66882499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).