3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

C21H31Cl2N3O3S — CID 71720525

IUPAC3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)c(Cl)c3)CCCCC2)CC1
InChIInChI=1S/C21H31Cl2N3O3S/c1-2-14-30(28,29)26-12-10-25(11-13-26)21(8-4-3-5-9-21)16-24-20(27)17-6-7-18(22)19(23)15-17/h6-7,15H,2-5,8-14,16H2,1H3,(H,24,27)
InChIKeyJZSAEDAGEJMPGI-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.78
Rot. Bonds7

About 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (PubChem CID 71720525) has the molecular formula C21H31Cl2N3O3S and a molecular weight of 476.47 g/mol. Its IUPAC name is 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
PubChem CID71720525
Molecular FormulaC21H31Cl2N3O3S
Molecular Weight476.47 g/mol
Exact Mass475.15
IUPAC Name3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)c(Cl)c3)CCCCC2)CC1
InChIInChI=1S/C21H31Cl2N3O3S/c1-2-14-30(28,29)26-12-10-25(11-13-26)21(8-4-3-5-9-21)16-24-20(27)17-6-7-18(22)19(23)15-17/h6-7,15H,2-5,8-14,16H2,1H3,(H,24,27)
InChIKeyJZSAEDAGEJMPGI-UHFFFAOYSA-N
XLogP3.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764946
N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 71716253
4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 71716254
2-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-3-(trifluoromethyl)benzamide
CID 71719305
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907
2,6-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 71720526
2,4-dichloro-N-[[1-[4-(cyclopropylmethylsulfonyl)piperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117897780
2-chloro-N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 117897864
2,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117897961
2,4-dichloro-N-[[1-(4-cyclobutylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide;hydrochloride
CID 117898061
3,4-dichloro-N-[(1R,2R)-2-(dimethylamino)cyclohexyl]benzamide
CID 44269286
4-chloro-N-[[1-(dimethylamino)cyclohexyl]methyl]-3-sulfamoylbenzamide
CID 2447253

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (CID 71720525) is 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)c(Cl)c3)CCCCC2)CC1.
What is the InChIKey of 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The InChIKey is JZSAEDAGEJMPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N3O3S/c1-2-14-30(28,29)26-12-10-25(11-13-26)21(8-4-3-5-9-21)16-24-20(27)17-6-7-18(22)19(23)15-17/h6-7,15H,2-5,8-14,16H2,1H3,(H,24,27).
What are the key properties of 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide has a molecular weight of 476.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 71720525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).