[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate

C28H31Cl2FN2O4S — CID 98370645

IUPAC[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H31Cl2FN2O4S/c1-5-19(4)33(28(34)20-9-8-10-22(31)15-20)18-21-11-12-23(32(6-2)7-3)16-27(21)37-38(35,36)24-13-14-25(29)26(30)17-24/h8-17,19H,5-7,18H2,1-4H3/t19-/m0/s1
InChIKeyYSDBSIPWVUAAOU-IBGZPJMESA-N
MW581.54 g/mol
LogP7.19
Rot. Bonds11

About [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate

[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 98370645) has the molecular formula C28H31Cl2FN2O4S and a molecular weight of 581.54 g/mol. Its IUPAC name is [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
PubChem CID98370645
Molecular FormulaC28H31Cl2FN2O4S
Molecular Weight581.54 g/mol
Exact Mass580.14
IUPAC Name[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C28H31Cl2FN2O4S/c1-5-19(4)33(28(34)20-9-8-10-22(31)15-20)18-21-11-12-23(32(6-2)7-3)16-27(21)37-38(35,36)24-13-14-25(29)26(30)17-24/h8-17,19H,5-7,18H2,1-4H3/t19-/m0/s1
InChIKeyYSDBSIPWVUAAOU-IBGZPJMESA-N
XLogP7.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83280793
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83279834
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955645
[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83272742
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate
CID 42812112
[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 93302234
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83272900
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465
[2-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83273453
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate (CID 98370645) is [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate is CC[C@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(F)c1.
What is the InChIKey of [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is YSDBSIPWVUAAOU-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31Cl2FN2O4S/c1-5-19(4)33(28(34)20-9-8-10-22(31)15-20)18-21-11-12-23(32(6-2)7-3)16-27(21)37-38(35,36)24-13-14-25(29)26(30)17-24/h8-17,19H,5-7,18H2,1-4H3/t19-/m0/s1.
What are the key properties of [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate?
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 581.54 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 98370645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).