N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine

C25H35N3O2S — CID 90767177

IUPACN-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine
SMILESCCN(C)CC1(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)CC1C
InChIInChI=1S/C25H35N3O2S/c1-5-26(4)19-25(18-21(25)3)22-8-10-23(11-9-22)27-14-16-28(17-15-27)31(29,30)24-12-6-20(2)7-13-24/h6-13,21H,5,14-19H2,1-4H3
InChIKeyMXCDUQJFFNVIJL-UHFFFAOYSA-N
MW441.64 g/mol
LogP3.74
Rot. Bonds7

About N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine

N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine (PubChem CID 90767177) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine.

Molecular Properties

Compound NameN-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine
PubChem CID90767177
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC NameN-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine
SMILESCCN(C)CC1(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)CC1C
InChIInChI=1S/C25H35N3O2S/c1-5-26(4)19-25(18-21(25)3)22-8-10-23(11-9-22)27-14-16-28(17-15-27)31(29,30)24-12-6-20(2)7-13-24/h6-13,21H,5,14-19H2,1-4H3
InChIKeyMXCDUQJFFNVIJL-UHFFFAOYSA-N
XLogP3.74
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(3,4-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113081406
N'-[(Z)-1-[4-(diethylamino)phenyl]-2-sulfanylethenyl]-N-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]methanimidamide
CID 142265958
1-(2,6-diethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113076386
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 1166947

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine?
The IUPAC name of N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine (CID 90767177) is N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine.
What is the SMILES notation for N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine?
The canonical SMILES for N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine is CCN(C)CC1(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)CC1C.
What is the InChIKey of N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine?
The InChIKey is MXCDUQJFFNVIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-5-26(4)19-25(18-21(25)3)22-8-10-23(11-9-22)27-14-16-28(17-15-27)31(29,30)24-12-6-20(2)7-13-24/h6-13,21H,5,14-19H2,1-4H3.
What are the key properties of N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine?
N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine has a molecular weight of 441.64 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-methyl-1-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]cyclopropyl]methyl]ethanamine is sourced from PubChem (CID 90767177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).