[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C18H23NO5S2 — CID 46123276

IUPAC[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cccs1
InChIInChI=1S/C18H23NO5S2/c1-5-13(2)19(18(20)17-7-6-10-25-17)12-14-8-9-15(23-3)16(11-14)24-26(4,21)22/h6-11,13H,5,12H2,1-4H3
InChIKeyFGHIGZHRXLJMKY-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.54
Rot. Bonds8

About [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 46123276) has the molecular formula C18H23NO5S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID46123276
Molecular FormulaC18H23NO5S2
Molecular Weight397.52 g/mol
Exact Mass397.10
IUPAC Name[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cccs1
InChIInChI=1S/C18H23NO5S2/c1-5-13(2)19(18(20)17-7-6-10-25-17)12-14-8-9-15(23-3)16(11-14)24-26(4,21)22/h6-11,13H,5,12H2,1-4H3
InChIKeyFGHIGZHRXLJMKY-UHFFFAOYSA-N
XLogP3.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421307
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3298312
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3959774
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[4-chloro-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42812110
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
CID 93143055
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094

Frequently Asked Questions

What is the IUPAC name of [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 46123276) is [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is CCC(C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cccs1.
What is the InChIKey of [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is FGHIGZHRXLJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5S2/c1-5-13(2)19(18(20)17-7-6-10-25-17)12-14-8-9-15(23-3)16(11-14)24-26(4,21)22/h6-11,13H,5,12H2,1-4H3.
What are the key properties of [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 397.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 46123276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).