[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

C22H30N2O4S — CID 7297333

IUPAC[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCc1ccccc1NC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)[C@H](C)CC
InChIInChI=1S/C22H30N2O4S/c1-5-17(4)24(22(25)23-21-11-9-8-10-19(21)6-2)16-18-12-14-20(15-13-18)28-29(26,27)7-3/h8-15,17H,5-7,16H2,1-4H3,(H,23,25)/t17-/m1/s1
InChIKeyJEHQWKUSJYVYGD-QGZVFWFLSA-N
MW418.56 g/mol
LogP4.81
Rot. Bonds9

About [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 7297333) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID7297333
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCc1ccccc1NC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)[C@H](C)CC
InChIInChI=1S/C22H30N2O4S/c1-5-17(4)24(22(25)23-21-11-9-8-10-19(21)6-2)16-18-12-14-20(15-13-18)28-29(26,27)7-3/h8-15,17H,5-7,16H2,1-4H3,(H,23,25)/t17-/m1/s1
InChIKeyJEHQWKUSJYVYGD-QGZVFWFLSA-N
XLogP4.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7411611
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 42775600
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 3539960
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303
[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7262618

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (CID 7297333) is [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is CCc1ccccc1NC(=O)N(Cc1ccc(OS(=O)(=O)CC)cc1)[C@H](C)CC.
What is the InChIKey of [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is JEHQWKUSJYVYGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-5-17(4)24(22(25)23-21-11-9-8-10-19(21)6-2)16-18-12-14-20(15-13-18)28-29(26,27)7-3/h8-15,17H,5-7,16H2,1-4H3,(H,23,25)/t17-/m1/s1.
What are the key properties of [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 418.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7297333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).