4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide

C21H26FN3O3S — CID 38951767

IUPAC4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C)c(F)c3)CC2)cc1C
InChIInChI=1S/C21H26FN3O3S/c1-15-5-7-19(12-17(15)3)29(27,28)25-10-8-24(9-11-25)21(26)23-14-18-6-4-16(2)20(22)13-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyFNPXTDNMCQIIJJ-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.97
Rot. Bonds4

About 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide

4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 38951767) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide
PubChem CID38951767
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C)c(F)c3)CC2)cc1C
InChIInChI=1S/C21H26FN3O3S/c1-15-5-7-19(12-17(15)3)29(27,28)25-10-8-24(9-11-25)21(26)23-14-18-6-4-16(2)20(22)13-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyFNPXTDNMCQIIJJ-UHFFFAOYSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide
CID 30886387
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
N-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108898628
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
1-[[4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]-3-propan-2-ylurea
CID 38124186
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
2-chloro-1-[4-(4-fluoro-3-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 28705564
3-[4-(3-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropanenitrile
CID 167934091
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493647

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide (CID 38951767) is 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc(C)c(F)c3)CC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is FNPXTDNMCQIIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-15-5-7-19(12-17(15)3)29(27,28)25-10-8-24(9-11-25)21(26)23-14-18-6-4-16(2)20(22)13-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26).
What are the key properties of 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide?
4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfonyl-N-[(3-fluoro-4-methylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 38951767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).