1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

C22H30FN5O4S — CID 68550856

IUPAC1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)C[C@H]1COC
InChIInChI=1S/C22H30FN5O4S/c1-4-33(30,31)28-11-10-27(14-19(28)15-32-3)13-17-6-5-7-20(21(17)23)26-22(29)25-18-9-8-16(2)24-12-18/h5-9,12,19H,4,10-11,13-15H2,1-3H3,(H2,25,26,29)/t19-/m0/s1
InChIKeyJTIQCEGYRQXCBJ-IBGZPJMESA-N
MW479.58 g/mol
LogP2.66
Rot. Bonds8

About 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea

1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 68550856) has the molecular formula C22H30FN5O4S and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID68550856
Molecular FormulaC22H30FN5O4S
Molecular Weight479.58 g/mol
Exact Mass479.20
IUPAC Name1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCCS(=O)(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)C[C@H]1COC
InChIInChI=1S/C22H30FN5O4S/c1-4-33(30,31)28-11-10-27(14-19(28)15-32-3)13-17-6-5-7-20(21(17)23)26-22(29)25-18-9-8-16(2)24-12-18/h5-9,12,19H,4,10-11,13-15H2,1-3H3,(H2,25,26,29)/t19-/m0/s1
InChIKeyJTIQCEGYRQXCBJ-IBGZPJMESA-N
XLogP2.66
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea with MolForge

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Related Compounds

1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
CID 23641800
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
(2S)-2-ethoxycarbonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68548929
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
1-[3-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66677192
ethyl (3S)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 23725523
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea (CID 68550856) is 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is CCS(=O)(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)C[C@H]1COC.
What is the InChIKey of 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is JTIQCEGYRQXCBJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30FN5O4S/c1-4-33(30,31)28-11-10-27(14-19(28)15-32-3)13-17-6-5-7-20(21(17)23)26-22(29)25-18-9-8-16(2)24-12-18/h5-9,12,19H,4,10-11,13-15H2,1-3H3,(H2,25,26,29)/t19-/m0/s1.
What are the key properties of 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 479.58 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 68550856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).