ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate

C19H30FNO4S — CID 3308296

IUPACethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate
SMILESCCOC(=O)C(C(C)CC)N(CCC(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H30FNO4S/c1-6-15(5)18(19(22)25-7-2)21(13-12-14(3)4)26(23,24)17-10-8-16(20)9-11-17/h8-11,14-15,18H,6-7,12-13H2,1-5H3
InChIKeyAUEUGHGWQMGSBU-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.84
Rot. Bonds10

About ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate

ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate (PubChem CID 3308296) has the molecular formula C19H30FNO4S and a molecular weight of 387.52 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate
PubChem CID3308296
Molecular FormulaC19H30FNO4S
Molecular Weight387.52 g/mol
Exact Mass387.19
IUPAC Nameethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate
SMILESCCOC(=O)C(C(C)CC)N(CCC(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H30FNO4S/c1-6-15(5)18(19(22)25-7-2)21(13-12-14(3)4)26(23,24)17-10-8-16(20)9-11-17/h8-11,14-15,18H,6-7,12-13H2,1-5H3
InChIKeyAUEUGHGWQMGSBU-UHFFFAOYSA-N
XLogP3.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate (CID 3308296) is ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate is CCOC(=O)C(C(C)CC)N(CCC(C)C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate?
The InChIKey is AUEUGHGWQMGSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FNO4S/c1-6-15(5)18(19(22)25-7-2)21(13-12-14(3)4)26(23,24)17-10-8-16(20)9-11-17/h8-11,14-15,18H,6-7,12-13H2,1-5H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate?
ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate has a molecular weight of 387.52 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)sulfonyl-(3-methylbutyl)amino]-3-methylpentanoate is sourced from PubChem (CID 3308296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).