4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide

C31H31N3O4S — CID 3946395

IUPAC4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H31N3O4S/c1-25-12-18-30(19-13-25)39(36,37)34(27-14-16-29(17-15-27)38-28-10-6-3-7-11-28)24-31(35)33-22-20-32(21-23-33)26-8-4-2-5-9-26/h2-19H,20-24H2,1H3
InChIKeyABBBEYVIHMEZKF-UHFFFAOYSA-N
MW541.67 g/mol
LogP5.33
Rot. Bonds8

About 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide

4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide (PubChem CID 3946395) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
PubChem CID3946395
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Name4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H31N3O4S/c1-25-12-18-30(19-13-25)39(36,37)34(27-14-16-29(17-15-27)38-28-10-6-3-7-11-28)24-31(35)33-22-20-32(21-23-33)26-8-4-2-5-9-26/h2-19H,20-24H2,1H3
InChIKeyABBBEYVIHMEZKF-UHFFFAOYSA-N
XLogP5.33
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 1000960
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
4-ethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-phenylbenzenesulfonamide
CID 2911675
1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
CID 2976213
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(4-phenoxyphenyl)benzenesulfonamide
CID 2975245
N-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(4-phenoxyphenyl)benzenesulfonamide
CID 1262526
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 1000480
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2884049
4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 4525809

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide (CID 3946395) is 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide?
The InChIKey is ABBBEYVIHMEZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-25-12-18-30(19-13-25)39(36,37)34(27-14-16-29(17-15-27)38-28-10-6-3-7-11-28)24-31(35)33-22-20-32(21-23-33)26-8-4-2-5-9-26/h2-19H,20-24H2,1H3.
What are the key properties of 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide?
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide has a molecular weight of 541.67 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-phenoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 3946395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).