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

C26H24Cl2N2O5S — CID 71956891

IUPAC[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(CC2CC2)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C26H24Cl2N2O5S/c1-17(31)29-21-9-11-22(12-10-21)36(33,34)35-25-13-8-20(27)14-19(25)16-30(15-18-6-7-18)26(32)23-4-2-3-5-24(23)28/h2-5,8-14,18H,6-7,15-16H2,1H3,(H,29,31)
InChIKeySKGAIPQJTZXAQJ-UHFFFAOYSA-N
MW547.46 g/mol
LogP5.77
Rot. Bonds9

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

[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 71956891) has the molecular formula C26H24Cl2N2O5S and a molecular weight of 547.46 g/mol. Its IUPAC name is [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID71956891
Molecular FormulaC26H24Cl2N2O5S
Molecular Weight547.46 g/mol
Exact Mass546.08
IUPAC Name[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(CC2CC2)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C26H24Cl2N2O5S/c1-17(31)29-21-9-11-22(12-10-21)36(33,34)35-25-13-8-20(27)14-19(25)16-30(15-18-6-7-18)26(32)23-4-2-3-5-24(23)28/h2-5,8-14,18H,6-7,15-16H2,1H3,(H,29,31)
InChIKeySKGAIPQJTZXAQJ-UHFFFAOYSA-N
XLogP5.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate 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-chloro-2-[[cyclopropylmethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956890
[4-chloro-2-[[cyclobutanecarbonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304394
[4-chloro-2-[[2-methylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304334
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
[4-chloro-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135721
[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
2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
CID 24719176
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416
[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811387
[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 71955350

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 71956891) is [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2CN(CC2CC2)C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is SKGAIPQJTZXAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5S/c1-17(31)29-21-9-11-22(12-10-21)36(33,34)35-25-13-8-20(27)14-19(25)16-30(15-18-6-7-18)26(32)23-4-2-3-5-24(23)28/h2-5,8-14,18H,6-7,15-16H2,1H3,(H,29,31).
What are the key properties of [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 547.46 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 71956891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).