[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C27H28ClN3O6S — CID 71956890

IUPAC[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccccc1NC(=O)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)CC1CC1
InChIInChI=1S/C27H28ClN3O6S/c1-18(32)29-22-10-12-23(13-11-22)38(34,35)37-25-14-9-21(28)15-20(25)17-31(16-19-7-8-19)27(33)30-24-5-3-4-6-26(24)36-2/h3-6,9-15,19H,7-8,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyKRXHAGAJXPXFFW-UHFFFAOYSA-N
MW558.06 g/mol
LogP5.52
Rot. Bonds10

About [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 71956890) has the molecular formula C27H28ClN3O6S and a molecular weight of 558.06 g/mol. Its IUPAC name is [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID71956890
Molecular FormulaC27H28ClN3O6S
Molecular Weight558.06 g/mol
Exact Mass557.14
IUPAC Name[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccccc1NC(=O)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)CC1CC1
InChIInChI=1S/C27H28ClN3O6S/c1-18(32)29-22-10-12-23(13-11-22)38(34,35)37-25-14-9-21(28)15-20(25)17-31(16-19-7-8-19)27(33)30-24-5-3-4-6-26(24)36-2/h3-6,9-15,19H,7-8,16-17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyKRXHAGAJXPXFFW-UHFFFAOYSA-N
XLogP5.52
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
[4-chloro-2-[[2-methylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304334
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304394
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
N-[4-[(5-chloro-2-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 26545356
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416
[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956830
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 46135347
[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956821

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 71956890) is [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate is COc1ccccc1NC(=O)N(Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)CC1CC1.
What is the InChIKey of [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is KRXHAGAJXPXFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O6S/c1-18(32)29-22-10-12-23(13-11-22)38(34,35)37-25-14-9-21(28)15-20(25)17-31(16-19-7-8-19)27(33)30-24-5-3-4-6-26(24)36-2/h3-6,9-15,19H,7-8,16-17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 558.06 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 71956890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).