[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate

C23H30ClN3O5S — CID 93304416

IUPAC[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NC(C)C
InChIInChI=1S/C23H30ClN3O5S/c1-6-16(4)27(23(29)25-15(2)3)14-18-13-19(24)7-12-22(18)32-33(30,31)21-10-8-20(9-11-21)26-17(5)28/h7-13,15-16H,6,14H2,1-5H3,(H,25,29)(H,26,28)/t16-/m0/s1
InChIKeyBBXTYGJSPNDSAY-INIZCTEOSA-N
MW496.03 g/mol
LogP4.78
Rot. Bonds9

About [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate

[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate (PubChem CID 93304416) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
PubChem CID93304416
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Name[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NC(C)C
InChIInChI=1S/C23H30ClN3O5S/c1-6-16(4)27(23(29)25-15(2)3)14-18-13-19(24)7-12-22(18)32-33(30,31)21-10-8-20(9-11-21)26-17(5)28/h7-13,15-16H,6,14H2,1-5H3,(H,25,29)(H,26,28)/t16-/m0/s1
InChIKeyBBXTYGJSPNDSAY-INIZCTEOSA-N
XLogP4.78
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301897
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[4-chloro-2-[[2-methylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304334
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate (CID 93304416) is [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate is CC[C@H](C)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)NC(C)C.
What is the InChIKey of [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate?
The InChIKey is BBXTYGJSPNDSAY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-6-16(4)27(23(29)25-15(2)3)14-18-13-19(24)7-12-22(18)32-33(30,31)21-10-8-20(9-11-21)26-17(5)28/h7-13,15-16H,6,14H2,1-5H3,(H,25,29)(H,26,28)/t16-/m0/s1.
What are the key properties of [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate?
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate has a molecular weight of 496.03 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93304416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).