[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate

C20H25NO4S2 — CID 3479508

IUPAC[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C20H25NO4S2/c1-3-4-14-21(20(22)16-26-19-8-6-5-7-9-19)15-17-10-12-18(13-11-17)25-27(2,23)24/h5-13H,3-4,14-16H2,1-2H3
InChIKeyGHSJJDVOJMUSQE-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.95
Rot. Bonds10

About [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate

[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3479508) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3479508
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Name[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C20H25NO4S2/c1-3-4-14-21(20(22)16-26-19-8-6-5-7-9-19)15-17-10-12-18(13-11-17)25-27(2,23)24/h5-13H,3-4,14-16H2,1-2H3
InChIKeyGHSJJDVOJMUSQE-UHFFFAOYSA-N
XLogP3.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[4-[[butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
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[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
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[4-[[benzyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate
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[4-[[butyl-(3-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
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[4-[[benzyl(dimethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
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N-benzyl-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 134028397
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
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CID 4653596

Frequently Asked Questions

What is the IUPAC name of [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate (CID 3479508) is [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate is CCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)CSc1ccccc1.
What is the InChIKey of [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is GHSJJDVOJMUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-3-4-14-21(20(22)16-26-19-8-6-5-7-9-19)15-17-10-12-18(13-11-17)25-27(2,23)24/h5-13H,3-4,14-16H2,1-2H3.
What are the key properties of [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate?
[4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 407.56 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl-(2-phenylsulfanylacetyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3479508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).