N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H26FN3O3S — CID 99969032

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c1-15-4-9-19(29(27,28)25-12-10-24(3)11-13-25)14-20(15)21(26)23-16(2)17-5-7-18(22)8-6-17/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyNFLJQDAWYLBDQU-INIZCTEOSA-N
MW419.52 g/mol
LogP2.56
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99969032) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99969032
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c1-15-4-9-19(29(27,28)25-12-10-24(3)11-13-25)14-20(15)21(26)23-16(2)17-5-7-18(22)8-6-17/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1
InChIKeyNFLJQDAWYLBDQU-INIZCTEOSA-N
XLogP2.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41077425
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 2713189
2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969458
N-(2,4-dimethylpentan-3-yl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968871
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 43875293
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 28564653
2-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28575758
2-methyl-N-[1-(4-methylphenyl)ethyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43876623
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
2-methyl-N-[1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875457
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 92678124
2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132665450

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99969032) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is NFLJQDAWYLBDQU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-15-4-9-19(29(27,28)25-12-10-24(3)11-13-25)14-20(15)21(26)23-16(2)17-5-7-18(22)8-6-17/h4-9,14,16H,10-13H2,1-3H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 419.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99969032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).