[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C26H28ClN3O5S — CID 42811387

IUPAC[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CN(CCN(C)C)C(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C26H28ClN3O5S/c1-19(31)28-21-11-13-23(14-12-21)36(33,34)35-22-8-6-7-20(17-22)18-30(16-15-29(2)3)26(32)24-9-4-5-10-25(24)27/h4-14,17H,15-16,18H2,1-3H3,(H,28,31)
InChIKeyQMWQGOCBTDHFGJ-UHFFFAOYSA-N
MW530.05 g/mol
LogP4.27
Rot. Bonds10

About [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 42811387) has the molecular formula C26H28ClN3O5S and a molecular weight of 530.05 g/mol. Its IUPAC name is [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID42811387
Molecular FormulaC26H28ClN3O5S
Molecular Weight530.05 g/mol
Exact Mass529.14
IUPAC Name[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CN(CCN(C)C)C(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C26H28ClN3O5S/c1-19(31)28-21-11-13-23(14-12-21)36(33,34)35-22-8-6-7-20(17-22)18-30(16-15-29(2)3)26(32)24-9-4-5-10-25(24)27/h4-14,17H,15-16,18H2,1-3H3,(H,28,31)
InChIKeyQMWQGOCBTDHFGJ-UHFFFAOYSA-N
XLogP4.27
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.05
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301770
[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301769
[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93142958
[3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811416
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301921
[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421
[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 91634131
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067
[3-[[(3-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42664933
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 42811387) is [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CN(CCN(C)C)C(=O)c3ccccc3Cl)c2)cc1.
What is the InChIKey of [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is QMWQGOCBTDHFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5S/c1-19(31)28-21-11-13-23(14-12-21)36(33,34)35-22-8-6-7-20(17-22)18-30(16-15-29(2)3)26(32)24-9-4-5-10-25(24)27/h4-14,17H,15-16,18H2,1-3H3,(H,28,31).
What are the key properties of [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 530.05 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 42811387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).