[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C25H29ClN2O6S — CID 93304394

IUPAC[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(C[C@H]2CCCO2)C(=O)C2CCC2)cc1
InChIInChI=1S/C25H29ClN2O6S/c1-17(29)27-21-8-10-23(11-9-21)35(31,32)34-24-12-7-20(26)14-19(24)15-28(16-22-6-3-13-33-22)25(30)18-4-2-5-18/h7-12,14,18,22H,2-6,13,15-16H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyRJTSOGKXIJWEEW-JOCHJYFZSA-N
MW521.04 g/mol
LogP4.37
Rot. Bonds9

About [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 93304394) has the molecular formula C25H29ClN2O6S and a molecular weight of 521.04 g/mol. Its IUPAC name is [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID93304394
Molecular FormulaC25H29ClN2O6S
Molecular Weight521.04 g/mol
Exact Mass520.14
IUPAC Name[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(C[C@H]2CCCO2)C(=O)C2CCC2)cc1
InChIInChI=1S/C25H29ClN2O6S/c1-17(29)27-21-8-10-23(11-9-21)35(31,32)34-24-12-7-20(26)14-19(24)15-28(16-22-6-3-13-33-22)25(30)18-4-2-5-18/h7-12,14,18,22H,2-6,13,15-16H2,1H3,(H,27,29)/t22-/m1/s1
InChIKeyRJTSOGKXIJWEEW-JOCHJYFZSA-N
XLogP4.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[[2-methylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304334
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301861
[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93301886
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83273453

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 93304394) is [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(C[C@H]2CCCO2)C(=O)C2CCC2)cc1.
What is the InChIKey of [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is RJTSOGKXIJWEEW-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29ClN2O6S/c1-17(29)27-21-8-10-23(11-9-21)35(31,32)34-24-12-7-20(26)14-19(24)15-28(16-22-6-3-13-33-22)25(30)18-4-2-5-18/h7-12,14,18,22H,2-6,13,15-16H2,1H3,(H,27,29)/t22-/m1/s1.
What are the key properties of [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 521.04 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93304394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).