4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

C26H28ClN3O4S — CID 4854354

IUPAC4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C26H28ClN3O4S/c1-3-30(20-9-5-4-6-10-20)35(32,33)21-13-14-23(27)22(19-21)26(31)29-17-15-28(16-18-29)24-11-7-8-12-25(24)34-2/h4-14,19H,3,15-18H2,1-2H3
InChIKeyUXWHETLNIQRTLF-UHFFFAOYSA-N
MW514.05 g/mol
LogP4.53
Rot. Bonds7

About 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide (PubChem CID 4854354) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
PubChem CID4854354
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccccc3OC)CC2)c1
InChIInChI=1S/C26H28ClN3O4S/c1-3-30(20-9-5-4-6-10-20)35(32,33)21-13-14-23(27)22(19-21)26(31)29-17-15-28(16-18-29)24-11-7-8-12-25(24)34-2/h4-14,19H,3,15-18H2,1-2H3
InChIKeyUXWHETLNIQRTLF-UHFFFAOYSA-N
XLogP4.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-5-methylsulfonylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 9415357
4-chloro-N-ethyl-3-[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 25351084
N-ethyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 2471505
4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26534473
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2884049
4-chloro-N-ethyl-3-(5-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carbonyl)-N-phenylbenzenesulfonamide
CID 166322265
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 2865524
N-(4-ethoxyphenyl)-3,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 4518624
N-(4-fluorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2899307
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
N-ethyl-4-(2-methoxyphenyl)-N-phenylpiperazine-1-carboxamide
CID 108990100

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide (CID 4854354) is 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccccc3OC)CC2)c1.
What is the InChIKey of 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The InChIKey is UXWHETLNIQRTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-3-30(20-9-5-4-6-10-20)35(32,33)21-13-14-23(27)22(19-21)26(31)29-17-15-28(16-18-29)24-11-7-8-12-25(24)34-2/h4-14,19H,3,15-18H2,1-2H3.
What are the key properties of 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide has a molecular weight of 514.05 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 4854354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).