N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide

C21H28FN5O3S — CID 87361504

IUPACN-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(NN(C=O)c3ccc(C)nc3)c2F)[C@@H](C)C1
InChIInChI=1S/C21H28FN5O3S/c1-4-31(29,30)26-11-10-25(17(3)13-26)14-18-6-5-7-20(21(18)22)24-27(15-28)19-9-8-16(2)23-12-19/h5-9,12,15,17,24H,4,10-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyMLWMWABTADYOBR-KRWDZBQOSA-N
MW449.55 g/mol
LogP2.37
Rot. Bonds8

About N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide

N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide (PubChem CID 87361504) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide.

Molecular Properties

Compound NameN-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide
PubChem CID87361504
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC NameN-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(NN(C=O)c3ccc(C)nc3)c2F)[C@@H](C)C1
InChIInChI=1S/C21H28FN5O3S/c1-4-31(29,30)26-11-10-25(17(3)13-26)14-18-6-5-7-20(21(18)22)24-27(15-28)19-9-8-16(2)23-12-19/h5-9,12,15,17,24H,4,10-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyMLWMWABTADYOBR-KRWDZBQOSA-N
XLogP2.37
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide?
The IUPAC name of N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide (CID 87361504) is N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide.
What is the SMILES notation for N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide?
The canonical SMILES for N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide is CCS(=O)(=O)N1CCN(Cc2cccc(NN(C=O)c3ccc(C)nc3)c2F)[C@@H](C)C1.
What is the InChIKey of N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide?
The InChIKey is MLWMWABTADYOBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-4-31(29,30)26-11-10-25(17(3)13-26)14-18-6-5-7-20(21(18)22)24-27(15-28)19-9-8-16(2)23-12-19/h5-9,12,15,17,24H,4,10-11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide?
N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide has a molecular weight of 449.55 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-4-ethylsulfonyl-2-methylpiperazin-1-yl]methyl]-2-fluoroanilino]-N-(6-methyl-3-pyridinyl)formamide is sourced from PubChem (CID 87361504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).