2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide

C23H36ClN3O4S — CID 54764431

IUPAC2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(OC)c3Cl)CCCCCC2)CC1
InChIInChI=1S/C23H36ClN3O4S/c1-3-17-32(29,30)27-15-13-26(14-16-27)23(11-6-4-5-7-12-23)18-25-22(28)19-9-8-10-20(31-2)21(19)24/h8-10H,3-7,11-18H2,1-2H3,(H,25,28)
InChIKeyILTIJFMZCRPNJA-UHFFFAOYSA-N
MW486.08 g/mol
LogP3.53
Rot. Bonds8

About 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide

2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide (PubChem CID 54764431) has the molecular formula C23H36ClN3O4S and a molecular weight of 486.08 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
PubChem CID54764431
Molecular FormulaC23H36ClN3O4S
Molecular Weight486.08 g/mol
Exact Mass485.21
IUPAC Name2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide
SMILESCCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(OC)c3Cl)CCCCCC2)CC1
InChIInChI=1S/C23H36ClN3O4S/c1-3-17-32(29,30)27-15-13-26(14-16-27)23(11-6-4-5-7-12-23)18-25-22(28)19-9-8-10-20(31-2)21(19)24/h8-10H,3-7,11-18H2,1-2H3,(H,25,28)
InChIKeyILTIJFMZCRPNJA-UHFFFAOYSA-N
XLogP3.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.08
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764523
4-chloro-2-methyl-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 54764258
3-chloro-2-fluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4-(trifluoromethyl)benzamide
CID 154337816
N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
CID 54764427
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482238
2-methoxy-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 56672420
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,6-difluorobenzamide
CID 71582799
2-chloro-4-methyl-N-[(4-piperidin-1-yl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
CID 143452817
2,4-dichloro-N-[[4-(4-propylsulfonylpiperazin-1-yl)oxan-4-yl]methyl]benzamide
CID 71719907
2-fluoro-6-methoxy-N-[(1-pyrrolidin-1-ylcyclohexyl)methyl]benzamide
CID 91770086
N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-2,4-difluorobenzamide
CID 89482997

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide?
The IUPAC name of 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide (CID 54764431) is 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide?
The canonical SMILES for 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide is CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(OC)c3Cl)CCCCCC2)CC1.
What is the InChIKey of 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide?
The InChIKey is ILTIJFMZCRPNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O4S/c1-3-17-32(29,30)27-15-13-26(14-16-27)23(11-6-4-5-7-12-23)18-25-22(28)19-9-8-10-20(31-2)21(19)24/h8-10H,3-7,11-18H2,1-2H3,(H,25,28).
What are the key properties of 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide?
2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide has a molecular weight of 486.08 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]benzamide is sourced from PubChem (CID 54764431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).