N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide

C29H33Cl2N3O3S — CID 21373380

IUPACN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)Cc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C29H33Cl2N3O3S/c1-20-15-22(3)29(23(4)16-20)38(36,37)34(18-24-6-9-25(30)10-7-24)19-28(35)33-13-11-32(12-14-33)27-17-26(31)8-5-21(27)2/h5-10,15-17H,11-14,18-19H2,1-4H3
InChIKeyRBGYUVZHDWTSCC-UHFFFAOYSA-N
MW574.57 g/mol
LogP5.77
Rot. Bonds7

About N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 21373380) has the molecular formula C29H33Cl2N3O3S and a molecular weight of 574.57 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID21373380
Molecular FormulaC29H33Cl2N3O3S
Molecular Weight574.57 g/mol
Exact Mass573.16
IUPAC NameN-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)Cc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C29H33Cl2N3O3S/c1-20-15-22(3)29(23(4)16-20)38(36,37)34(18-24-6-9-25(30)10-7-24)19-28(35)33-13-11-32(12-14-33)27-17-26(31)8-5-21(27)2/h5-10,15-17H,11-14,18-19H2,1-4H3
InChIKeyRBGYUVZHDWTSCC-UHFFFAOYSA-N
XLogP5.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45374341
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(3,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126072158
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126072200
ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 21373370
N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373537
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)methanesulfonamide
CID 126155523
4-bromo-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 126204424
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-cyclopentylacetamide
CID 5177354
N-[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 43888534
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-cyclohexylmethanesulfonamide
CID 1021987
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 166345157

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide (CID 21373380) is N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)Cc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is RBGYUVZHDWTSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O3S/c1-20-15-22(3)29(23(4)16-20)38(36,37)34(18-24-6-9-25(30)10-7-24)19-28(35)33-13-11-32(12-14-33)27-17-26(31)8-5-21(27)2/h5-10,15-17H,11-14,18-19H2,1-4H3.
What are the key properties of N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 574.57 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 21373380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).