2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide

C28H33ClN4O4S — CID 3613075

IUPAC2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H33ClN4O4S/c1-3-37-25-11-9-24(10-12-25)31-38(35,36)27-20-22(28(34)33-18-16-32(2)17-19-33)6-13-26(27)30-15-14-21-4-7-23(29)8-5-21/h4-13,20,30-31H,3,14-19H2,1-2H3
InChIKeyNCQPKEMNJYJJBN-UHFFFAOYSA-N
MW557.12 g/mol
LogP4.58
Rot. Bonds10

About 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide

2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 3613075) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
PubChem CID3613075
Molecular FormulaC28H33ClN4O4S
Molecular Weight557.12 g/mol
Exact Mass556.19
IUPAC Name2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H33ClN4O4S/c1-3-37-25-11-9-24(10-12-25)31-38(35,36)27-20-22(28(34)33-18-16-32(2)17-19-33)6-13-26(27)30-15-14-21-4-7-23(29)8-5-21/h4-13,20,30-31H,3,14-19H2,1-2H3
InChIKeyNCQPKEMNJYJJBN-UHFFFAOYSA-N
XLogP4.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.12
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 43009939
5-(4-acetylpiperazine-1-carbonyl)-2-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 2330006
2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99968127
3-[(4-ethoxyphenyl)sulfamoyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzamide
CID 2373077
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
4-ethyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 110602635
N-[4-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 134404643
3-(4-chlorophenoxy)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 108741133
[6-[2-(methylamino)ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 146407864
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
methyl 1-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]benzoyl]piperidine-4-carboxylate
CID 55350196

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide (CID 3613075) is 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is NCQPKEMNJYJJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-3-37-25-11-9-24(10-12-25)31-38(35,36)27-20-22(28(34)33-18-16-32(2)17-19-33)6-13-26(27)30-15-14-21-4-7-23(29)8-5-21/h4-13,20,30-31H,3,14-19H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide?
2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 557.12 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethoxyphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 3613075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).