N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide

C28H33N3O5S — CID 1001103

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H33N3O5S/c1-22-9-11-24(12-10-22)31(37(33,34)25-13-14-26(35-2)27(19-25)36-3)21-28(32)30-17-15-29(16-18-30)20-23-7-5-4-6-8-23/h4-14,19H,15-18,20-21H2,1-3H3
InChIKeyPFSMKQSOGZJXFF-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.55
Rot. Bonds9

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 1001103) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
PubChem CID1001103
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H33N3O5S/c1-22-9-11-24(12-10-22)31(37(33,34)25-13-14-26(35-2)27(19-25)36-3)21-28(32)30-17-15-29(16-18-30)20-23-7-5-4-6-8-23/h4-14,19H,15-18,20-21H2,1-3H3
InChIKeyPFSMKQSOGZJXFF-UHFFFAOYSA-N
XLogP3.55
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 2971614
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43899650
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2884049
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 2899810
N-[(1-benzylpiperidin-4-ylidene)amino]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126353417
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-iodophenyl)benzenesulfonamide
CID 126175570
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-3,4-dimethoxybenzenesulfonamide
CID 43900921
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
N-(3-chloro-4-methoxyphenyl)-4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 999403
N-(4-ethoxyphenyl)-3,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 4518624
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 51343527
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 1091470

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide (CID 1001103) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is PFSMKQSOGZJXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-22-9-11-24(12-10-22)31(37(33,34)25-13-14-26(35-2)27(19-25)36-3)21-28(32)30-17-15-29(16-18-30)20-23-7-5-4-6-8-23/h4-14,19H,15-18,20-21H2,1-3H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 1001103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).