N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

C22H35N3O3S2 — CID 123313384

IUPACN-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CN(SC)C(=O)c3ccccc3)CCCCC2)CC1
InChIInChI=1S/C22H35N3O3S2/c1-3-18-30(27,28)24-16-14-23(15-17-24)22(12-8-5-9-13-22)19-25(29-2)21(26)20-10-6-4-7-11-20/h4,6-7,10-11H,3,5,8-9,12-19H2,1-2H3
InChIKeyUSVAPRDPGDVEFX-UHFFFAOYSA-N
MW453.67 g/mol
LogP3.47
Rot. Bonds8

About N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide

N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (PubChem CID 123313384) has the molecular formula C22H35N3O3S2 and a molecular weight of 453.67 g/mol. Its IUPAC name is N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.

Molecular Properties

Compound NameN-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
PubChem CID123313384
Molecular FormulaC22H35N3O3S2
Molecular Weight453.67 g/mol
Exact Mass453.21
IUPAC NameN-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CN(SC)C(=O)c3ccccc3)CCCCC2)CC1
InChIInChI=1S/C22H35N3O3S2/c1-3-18-30(27,28)24-16-14-23(15-17-24)22(12-8-5-9-13-22)19-25(29-2)21(26)20-10-6-4-7-11-20/h4,6-7,10-11H,3,5,8-9,12-19H2,1-2H3
InChIKeyUSVAPRDPGDVEFX-UHFFFAOYSA-N
XLogP3.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561681
2,6-dimethyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764523
4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482238
N-[[3-propan-2-yl-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 140572752
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826
N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
CID 54764427
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158279301
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
N-[dichloro-[1-(4-propylsulfonylpiperazin-1-yl)cyclopentyl]methyl]benzamide;hydrochloride
CID 140572757
2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
CID 54764431
4-chloro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764258

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The IUPAC name of N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide (CID 123313384) is N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide.
What is the SMILES notation for N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The canonical SMILES for N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CN(SC)C(=O)c3ccccc3)CCCCC2)CC1.
What is the InChIKey of N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
The InChIKey is USVAPRDPGDVEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3S2/c1-3-18-30(27,28)24-16-14-23(15-17-24)22(12-8-5-9-13-22)19-25(29-2)21(26)20-10-6-4-7-11-20/h4,6-7,10-11H,3,5,8-9,12-19H2,1-2H3.
What are the key properties of N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide?
N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide has a molecular weight of 453.67 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide is sourced from PubChem (CID 123313384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).