3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

C22H28ClN3O4S — CID 45373957

IUPAC3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C22H28ClN3O4S/c1-3-26(31(28,29)19-10-11-21(30-4-2)20(23)16-19)17-22(27)25-14-12-24(13-15-25)18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3
InChIKeySXCXVEOSSQCNMG-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.10
Rot. Bonds8

About 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 45373957) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID45373957
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC Name3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C22H28ClN3O4S/c1-3-26(31(28,29)19-10-11-21(30-4-2)20(23)16-19)17-22(27)25-14-12-24(13-15-25)18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3
InChIKeySXCXVEOSSQCNMG-UHFFFAOYSA-N
XLogP3.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-ethyl-4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 92645702
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 45373966
3-chloro-N-ethyl-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 92645686
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 6461900
N-ethyl-2-methoxy-5-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2990016
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-ethoxyphenyl)acetamide
CID 45373932
4-chloro-N-ethyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2983406
methyl (2R)-4-[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050736
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-[(2-chlorophenyl)methyl]acetamide
CID 45373880
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 45373996
4-ethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2911675
N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2974007

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 45373957) is 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCN(c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is SXCXVEOSSQCNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-3-26(31(28,29)19-10-11-21(30-4-2)20(23)16-19)17-22(27)25-14-12-24(13-15-25)18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 466.00 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-ethyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 45373957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).