[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

C23H29ClN2O4S — CID 91634131

IUPAC[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CCN(C)C)C(=O)C2CCC2)c1
InChIInChI=1S/C23H29ClN2O4S/c1-17-7-4-12-21(24)22(17)31(28,29)30-20-11-5-8-18(15-20)16-26(14-13-25(2)3)23(27)19-9-6-10-19/h4-5,7-8,11-12,15,19H,6,9-10,13-14,16H2,1-3H3
InChIKeyZGIUKRNQCKEABP-UHFFFAOYSA-N
MW465.02 g/mol
LogP4.11
Rot. Bonds9

About [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate

[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (PubChem CID 91634131) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
PubChem CID91634131
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
SMILESCc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CCN(C)C)C(=O)C2CCC2)c1
InChIInChI=1S/C23H29ClN2O4S/c1-17-7-4-12-21(24)22(17)31(28,29)30-20-11-5-8-18(15-20)16-26(14-13-25(2)3)23(27)19-9-6-10-19/h4-5,7-8,11-12,15,19H,6,9-10,13-14,16H2,1-3H3
InChIKeyZGIUKRNQCKEABP-UHFFFAOYSA-N
XLogP4.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate 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-[[acetyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 83283105
[3-[[acetyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71955236
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095
N-benzyl-N-[2-(dimethylamino)ethyl]cyclobutanecarboxamide
CID 78811308
[3-[[cyclobutanecarbonyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955458
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954876
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[(2-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811387
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
[4-[[cyclopropyl(ethylcarbamoyl)amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate
CID 71956603
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067
[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The IUPAC name of [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate (CID 91634131) is [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate.
What is the SMILES notation for [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The canonical SMILES for [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CCN(C)C)C(=O)C2CCC2)c1.
What is the InChIKey of [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
The InChIKey is ZGIUKRNQCKEABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-17-7-4-12-21(24)22(17)31(28,29)30-20-11-5-8-18(15-20)16-26(14-13-25(2)3)23(27)19-9-6-10-19/h4-5,7-8,11-12,15,19H,6,9-10,13-14,16H2,1-3H3.
What are the key properties of [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate?
[3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate has a molecular weight of 465.02 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]phenyl] 2-chloro-6-methylbenzenesulfonate is sourced from PubChem (CID 91634131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).