2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate

C21H27ClN2O4S — CID 22204210

IUPAC2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-5-24(6-2)11-12-28-21(25)17-7-9-18(10-8-17)23-29(26,27)20-14-15(3)19(22)13-16(20)4/h7-10,13-14,23H,5-6,11-12H2,1-4H3
InChIKeyPISNHPWGVFPTDJ-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.26
Rot. Bonds9

About 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate

2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 22204210) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate
PubChem CID22204210
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-5-24(6-2)11-12-28-21(25)17-7-9-18(10-8-17)23-29(26,27)20-14-15(3)19(22)13-16(20)4/h7-10,13-14,23H,5-6,11-12H2,1-4H3
InChIKeyPISNHPWGVFPTDJ-UHFFFAOYSA-N
XLogP4.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)ethyl 4-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 22204206
4-chloro-N-[4-(diethylamino)phenyl]-2,5-dimethylbenzenesulfonamide
CID 3810600
2-(diethylamino)ethyl 4-(quinolin-8-ylsulfonylamino)benzoate
CID 22204194
propyl 4-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 2842703
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
2-(diethylamino)ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 22646343
propyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2227574
2-(diethylamino)ethyl 4-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 4153056
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
4-[(5-chloro-2-ethoxy-4-methylphenyl)sulfonylamino]benzoic acid
CID 15944040
2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;ethyl 4-aminobenzoate
CID 67420819

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate (CID 22204210) is 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is PISNHPWGVFPTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-5-24(6-2)11-12-28-21(25)17-7-9-18(10-8-17)23-29(26,27)20-14-15(3)19(22)13-16(20)4/h7-10,13-14,23H,5-6,11-12H2,1-4H3.
What are the key properties of 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate?
2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 438.98 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 22204210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).