[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C24H25NO6S2 — CID 93301765

IUPAC[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)c3cccs3)c2)cc1
InChIInChI=1S/C24H25NO6S2/c1-29-19-9-11-22(12-10-19)33(27,28)31-20-6-2-5-18(15-20)16-25(17-21-7-3-13-30-21)24(26)23-8-4-14-32-23/h2,4-6,8-12,14-15,21H,3,7,13,16-17H2,1H3/t21-/m0/s1
InChIKeyDBNOETQANYZVBT-NRFANRHFSA-N
MW487.60 g/mol
LogP4.35
Rot. Bonds9

About [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 93301765) has the molecular formula C24H25NO6S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID93301765
Molecular FormulaC24H25NO6S2
Molecular Weight487.60 g/mol
Exact Mass487.11
IUPAC Name[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)c3cccs3)c2)cc1
InChIInChI=1S/C24H25NO6S2/c1-29-19-9-11-22(12-10-19)33(27,28)31-20-6-2-5-18(15-20)16-25(17-21-7-3-13-30-21)24(26)23-8-4-14-32-23/h2,4-6,8-12,14-15,21H,3,7,13,16-17H2,1H3/t21-/m0/s1
InChIKeyDBNOETQANYZVBT-NRFANRHFSA-N
XLogP4.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-methylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301793
[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301795
[3-[[cyclopropylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955473
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45220485
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 42405441
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111251
N-[[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 42472762
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
N-[(3-methoxyphenyl)methyl]-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1157396

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 93301765) is [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(CN(C[C@@H]3CCCO3)C(=O)c3cccs3)c2)cc1.
What is the InChIKey of [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is DBNOETQANYZVBT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO6S2/c1-29-19-9-11-22(12-10-19)33(27,28)31-20-6-2-5-18(15-20)16-25(17-21-7-3-13-30-21)24(26)23-8-4-14-32-23/h2,4-6,8-12,14-15,21H,3,7,13,16-17H2,1H3/t21-/m0/s1.
What are the key properties of [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 487.60 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-oxolan-2-yl]methyl-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 93301765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).