[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

C20H24Cl2N2O4S — CID 3539960

IUPAC[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O4S/c1-4-14(3)24(20(25)23-16-8-11-18(21)19(22)12-16)13-15-6-9-17(10-7-15)28-29(26,27)5-2/h6-12,14H,4-5,13H2,1-3H3,(H,23,25)
InChIKeyZLRRHOWBRDVCAN-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.55
Rot. Bonds8

About [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate

[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 3539960) has the molecular formula C20H24Cl2N2O4S and a molecular weight of 459.40 g/mol. Its IUPAC name is [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID3539960
Molecular FormulaC20H24Cl2N2O4S
Molecular Weight459.40 g/mol
Exact Mass458.08
IUPAC Name[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O4S/c1-4-14(3)24(20(25)23-16-8-11-18(21)19(22)12-16)13-15-6-9-17(10-7-15)28-29(26,27)5-2/h6-12,14H,4-5,13H2,1-3H3,(H,23,25)
InChIKeyZLRRHOWBRDVCAN-UHFFFAOYSA-N
XLogP5.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
[3-[[[(2S)-butan-2-yl]-[(3-chlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7361466
[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7238726
[4-[[[(2R)-butan-2-yl]-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7297333
[4-[[[(2S)-butan-2-yl]-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7411611
[4-[[[(2R)-butan-2-yl]-(dimethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110678
[3-[[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate
CID 4048694
[4-[[butanoyl-[(2R)-butan-2-yl]amino]methyl]phenyl] ethanesulfonate
CID 7419070
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate (CID 3539960) is [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is CCC(C)N(Cc1ccc(OS(=O)(=O)CC)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is ZLRRHOWBRDVCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4S/c1-4-14(3)24(20(25)23-16-8-11-18(21)19(22)12-16)13-15-6-9-17(10-7-15)28-29(26,27)5-2/h6-12,14H,4-5,13H2,1-3H3,(H,23,25).
What are the key properties of [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate?
[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 459.40 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 3539960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).