methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate

C10H14FN3O5S2 — CID 126829961

IUPACmethyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CCCC(=O)Nc1ncc(S(=O)(=O)F)s1
InChIInChI=1S/C10H14FN3O5S2/c1-14(10(16)19-2)5-3-4-7(15)13-9-12-6-8(20-9)21(11,17)18/h6H,3-5H2,1-2H3,(H,12,13,15)
InChIKeyYJNBDUNIFJHUEC-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.22
Rot. Bonds6

About methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate

methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 126829961) has the molecular formula C10H14FN3O5S2 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate
PubChem CID126829961
Molecular FormulaC10H14FN3O5S2
Molecular Weight339.37 g/mol
Exact Mass339.04
IUPAC Namemethyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate
SMILESCOC(=O)N(C)CCCC(=O)Nc1ncc(S(=O)(=O)F)s1
InChIInChI=1S/C10H14FN3O5S2/c1-14(10(16)19-2)5-3-4-7(15)13-9-12-6-8(20-9)21(11,17)18/h6H,3-5H2,1-2H3,(H,12,13,15)
InChIKeyYJNBDUNIFJHUEC-UHFFFAOYSA-N
XLogP1.22
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate (CID 126829961) is methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate is COC(=O)N(C)CCCC(=O)Nc1ncc(S(=O)(=O)F)s1.
What is the InChIKey of methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate?
The InChIKey is YJNBDUNIFJHUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O5S2/c1-14(10(16)19-2)5-3-4-7(15)13-9-12-6-8(20-9)21(11,17)18/h6H,3-5H2,1-2H3,(H,12,13,15).
What are the key properties of methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate?
methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 339.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(5-fluorosulfonyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 126829961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).