4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C26H27ClFN3O3S — CID 126185440

IUPAC4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C26H27ClFN3O3S/c1-19-7-10-22(17-20(19)2)31(35(33,34)23-11-8-21(27)9-12-23)18-26(32)30-15-13-29(14-16-30)25-6-4-3-5-24(25)28/h3-12,17H,13-16,18H2,1-2H3
InChIKeyQEMRZRSDIYNTQP-UHFFFAOYSA-N
MW516.04 g/mol
LogP4.64
Rot. Bonds6

About 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 126185440) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID126185440
Molecular FormulaC26H27ClFN3O3S
Molecular Weight516.04 g/mol
Exact Mass515.14
IUPAC Name4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C26H27ClFN3O3S/c1-19-7-10-22(17-20(19)2)31(35(33,34)23-11-8-21(27)9-12-23)18-26(32)30-15-13-29(14-16-30)25-6-4-3-5-24(25)28/h3-12,17H,13-16,18H2,1-2H3
InChIKeyQEMRZRSDIYNTQP-UHFFFAOYSA-N
XLogP4.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126186931
4-chloro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)benzenesulfonamide
CID 2977182
4-chloro-N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296448
N-(4-chloro-2-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 28589447
N-(3-chloro-4-fluorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 43899667
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 126125669
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 126131447
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 1003128
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 1002172
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163693
N-(3,4-dimethylphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 51345243
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 126185440) is 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is QEMRZRSDIYNTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c1-19-7-10-22(17-20(19)2)31(35(33,34)23-11-8-21(27)9-12-23)18-26(32)30-15-13-29(14-16-30)25-6-4-3-5-24(25)28/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 516.04 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 126185440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).