ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate

C23H30FN5O5S — CID 23641800

IUPACethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN1S(=O)(=O)CC
InChIInChI=1S/C23H30FN5O5S/c1-4-34-22(30)20-15-28(11-12-29(20)35(32,33)5-2)14-17-7-6-8-19(21(17)24)27-23(31)26-18-10-9-16(3)25-13-18/h6-10,13,20H,4-5,11-12,14-15H2,1-3H3,(H2,26,27,31)/t20-/m0/s1
InChIKeyBKKYXZAAAVPCLH-FQEVSTJZSA-N
MW507.59 g/mol
LogP2.57
Rot. Bonds8

About ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate

ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate (PubChem CID 23641800) has the molecular formula C23H30FN5O5S and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
PubChem CID23641800
Molecular FormulaC23H30FN5O5S
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Nameethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN1S(=O)(=O)CC
InChIInChI=1S/C23H30FN5O5S/c1-4-34-22(30)20-15-28(11-12-29(20)35(32,33)5-2)14-17-7-6-8-19(21(17)24)27-23(31)26-18-10-9-16(3)25-13-18/h6-10,13,20H,4-5,11-12,14-15H2,1-3H3,(H2,26,27,31)/t20-/m0/s1
InChIKeyBKKYXZAAAVPCLH-FQEVSTJZSA-N
XLogP2.57
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate with MolForge

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Related Compounds

1-[3-[[(3S)-4-ethylsulfonyl-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23642063
(2S)-2-ethoxycarbonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68548929
1-[3-[[(3S)-4-ethylsulfonyl-3-(methoxymethyl)piperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68550856
1-[2-fluoro-3-[[(3R)-3-(methoxymethyl)-4-methylsulfonylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68548611
1-[3-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 23641795
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 142687523
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
1-[3-[(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 67334853
1-[2-fluoro-3-[[(3R)-3-methyl-4-(morpholine-4-carbonyl)piperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 68543335
benzyl (2S,6R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate
CID 90742958
1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 161395646

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate (CID 23641800) is ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate is CCOC(=O)[C@@H]1CN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CCN1S(=O)(=O)CC.
What is the InChIKey of ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate?
The InChIKey is BKKYXZAAAVPCLH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30FN5O5S/c1-4-34-22(30)20-15-28(11-12-29(20)35(32,33)5-2)14-17-7-6-8-19(21(17)24)27-23(31)26-18-10-9-16(3)25-13-18/h6-10,13,20H,4-5,11-12,14-15H2,1-3H3,(H2,26,27,31)/t20-/m0/s1.
What are the key properties of ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate?
ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-ethylsulfonyl-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-2-carboxylate is sourced from PubChem (CID 23641800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).