N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide

C23H30FN3O4S — CID 30168489

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3O4S/c1-17(2)18-5-10-21(31-4)22(15-18)32(29,30)25(3)16-23(28)27-13-11-26(12-14-27)20-8-6-19(24)7-9-20/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyXNDYEBSXWWZVPP-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.93
Rot. Bonds7

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide (PubChem CID 30168489) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
PubChem CID30168489
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3O4S/c1-17(2)18-5-10-21(31-4)22(15-18)32(29,30)25(3)16-23(28)27-13-11-26(12-14-27)20-8-6-19(24)7-9-20/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyXNDYEBSXWWZVPP-UHFFFAOYSA-N
XLogP2.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide
CID 30168491
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 2975952
N-(4-fluorophenyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonyl-methylamino]acetamide
CID 30168353
2,5-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 45375573
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 126390694
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 2304415
2,5-dimethoxy-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1022064
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30168616
N-[2-(azepan-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 1259921
5-chloro-2-methoxy-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 6493711
2,5-dimethoxy-N-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1259918
N-(2-fluorophenyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonyl-methylamino]acetamide
CID 30168349

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide (CID 30168489) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide is COc1ccc(C(C)C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide?
The InChIKey is XNDYEBSXWWZVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-17(2)18-5-10-21(31-4)22(15-18)32(29,30)25(3)16-23(28)27-13-11-26(12-14-27)20-8-6-19(24)7-9-20/h5-10,15,17H,11-14,16H2,1-4H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide has a molecular weight of 463.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methoxy-N-methyl-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 30168489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).