[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

C21H28N2O5S — CID 7411611

IUPAC[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C21H28N2O5S/c1-5-16(3)23(21(24)22-19-9-7-8-10-20(19)27-4)15-17-11-13-18(14-12-17)28-29(25,26)6-2/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyGRYMPSZFXVSDOK-INIZCTEOSA-N
MW420.53 g/mol
LogP4.26
Rot. Bonds9

About [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 7411611) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID7411611
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C21H28N2O5S/c1-5-16(3)23(21(24)22-19-9-7-8-10-20(19)27-4)15-17-11-13-18(14-12-17)28-29(25,26)6-2/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyGRYMPSZFXVSDOK-INIZCTEOSA-N
XLogP4.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4615518
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[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
[5-[[(2-bromophenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4072511
[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
1-[5-(diethylamino)pentan-2-yl]-3-(2-methoxyphenyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42700707

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (CID 7411611) is [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is CC[C@H](C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1ccccc1OC.
What is the InChIKey of [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is GRYMPSZFXVSDOK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-5-16(3)23(21(24)22-19-9-7-8-10-20(19)27-4)15-17-11-13-18(14-12-17)28-29(25,26)6-2/h7-14,16H,5-6,15H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 420.53 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7411611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).