[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate

C19H31NO4S — CID 3453329

IUPAC[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC
InChIInChI=1S/C19H31NO4S/c1-5-7-8-9-13-19(21)20(16(3)6-2)15-17-11-10-12-18(14-17)24-25(4,22)23/h10-12,14,16H,5-9,13,15H2,1-4H3
InChIKeyAYJZAEYHKIMGGP-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.12
Rot. Bonds11

About [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate

[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3453329) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3453329
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC
InChIInChI=1S/C19H31NO4S/c1-5-7-8-9-13-19(21)20(16(3)6-2)15-17-11-10-12-18(14-17)24-25(4,22)23/h10-12,14,16H,5-9,13,15H2,1-4H3
InChIKeyAYJZAEYHKIMGGP-UHFFFAOYSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[4-[[[(2R)-butan-2-yl]-heptanoylamino]methyl]phenyl] ethanesulfonate
CID 7439298

Frequently Asked Questions

What is the IUPAC name of [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate (CID 3453329) is [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate is CCCCCCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C(C)CC.
What is the InChIKey of [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is AYJZAEYHKIMGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-5-7-8-9-13-19(21)20(16(3)6-2)15-17-11-10-12-18(14-17)24-25(4,22)23/h10-12,14,16H,5-9,13,15H2,1-4H3.
What are the key properties of [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate?
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 369.53 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3453329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).