N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide

C21H28FN3O3S — CID 30620348

IUPACN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1C
InChIInChI=1S/C21H28FN3O3S/c1-16-14-19(8-9-21(16)28-3)29(26,27)23-15-20(17-4-6-18(22)7-5-17)25-12-10-24(2)11-13-25/h4-9,14,20,23H,10-13,15H2,1-3H3/t20-/m1/s1
InChIKeyRHWOOXMWTARDMM-HXUWFJFHSA-N
MW421.54 g/mol
LogP2.41
Rot. Bonds7

About N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide

N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 30620348) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID30620348
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1C
InChIInChI=1S/C21H28FN3O3S/c1-16-14-19(8-9-21(16)28-3)29(26,27)23-15-20(17-4-6-18(22)7-5-17)25-12-10-24(2)11-13-25/h4-9,14,20,23H,10-13,15H2,1-3H3/t20-/m1/s1
InChIKeyRHWOOXMWTARDMM-HXUWFJFHSA-N
XLogP2.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide
CID 16812930
4-methoxy-3-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932942
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631191
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812936
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 40774940
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631098
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578235
N-[2-(3,4-dihydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 70895265
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 27476690
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30631104
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28958747

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide (CID 30620348) is N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)cc1C.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is RHWOOXMWTARDMM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-16-14-19(8-9-21(16)28-3)29(26,27)23-15-20(17-4-6-18(22)7-5-17)25-12-10-24(2)11-13-25/h4-9,14,20,23H,10-13,15H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 30620348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).