[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

C23H23Cl2NO5S2 — CID 98421307

IUPAC[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)C(=O)c1cccs1
InChIInChI=1S/C23H23Cl2NO5S2/c1-4-15(2)26(23(27)22-6-5-11-32-22)14-16-7-10-20(30-3)21(12-16)31-33(28,29)17-8-9-18(24)19(25)13-17/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
InChIKeyFQTLQPSGUOUPBT-HNNXBMFYSA-N
MW528.48 g/mol
LogP6.27
Rot. Bonds9

About [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 98421307) has the molecular formula C23H23Cl2NO5S2 and a molecular weight of 528.48 g/mol. Its IUPAC name is [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
PubChem CID98421307
Molecular FormulaC23H23Cl2NO5S2
Molecular Weight528.48 g/mol
Exact Mass527.04
IUPAC Name[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)C(=O)c1cccs1
InChIInChI=1S/C23H23Cl2NO5S2/c1-4-15(2)26(23(27)22-6-5-11-32-22)14-16-7-10-20(30-3)21(12-16)31-33(28,29)17-8-9-18(24)19(25)13-17/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1
InChIKeyFQTLQPSGUOUPBT-HNNXBMFYSA-N
XLogP6.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate with MolForge

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Related Compounds

[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3298312
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] ethanesulfonate
CID 93143055
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272

Frequently Asked Questions

What is the IUPAC name of [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (CID 98421307) is [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is CC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)C(=O)c1cccs1.
What is the InChIKey of [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is FQTLQPSGUOUPBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23Cl2NO5S2/c1-4-15(2)26(23(27)22-6-5-11-32-22)14-16-7-10-20(30-3)21(12-16)31-33(28,29)17-8-9-18(24)19(25)13-17/h5-13,15H,4,14H2,1-3H3/t15-/m0/s1.
What are the key properties of [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 528.48 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 98421307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).