N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide

C27H36ClN3O5S2 — CID 46104164

IUPACN-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)NC2CCCC[C@H]2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H36ClN3O5S2/c1-2-37(33,34)30-18-8-9-22(20-30)27(32)29-25-12-6-7-13-26(25)31(19-21-14-16-23(28)17-15-21)38(35,36)24-10-4-3-5-11-24/h3-5,10-11,14-17,22,25-26H,2,6-9,12-13,18-20H2,1H3,(H,29,32)/t22?,25?,26-/m1/s1
InChIKeyYMUHTHVXQWBFSR-TXDAUAKNSA-N
MW582.19 g/mol
LogP4.02
Rot. Bonds9

About N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide

N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide (PubChem CID 46104164) has the molecular formula C27H36ClN3O5S2 and a molecular weight of 582.19 g/mol. Its IUPAC name is N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide
PubChem CID46104164
Molecular FormulaC27H36ClN3O5S2
Molecular Weight582.19 g/mol
Exact Mass581.18
IUPAC NameN-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCCC(C(=O)NC2CCCC[C@H]2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C27H36ClN3O5S2/c1-2-37(33,34)30-18-8-9-22(20-30)27(32)29-25-12-6-7-13-26(25)31(19-21-14-16-23(28)17-15-21)38(35,36)24-10-4-3-5-11-24/h3-5,10-11,14-17,22,25-26H,2,6-9,12-13,18-20H2,1H3,(H,29,32)/t22?,25?,26-/m1/s1
InChIKeyYMUHTHVXQWBFSR-TXDAUAKNSA-N
XLogP4.02
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.19
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53289476
N-benzyl-1-(4-chlorophenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 18148402
1-[(4-chlorophenyl)methylsulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 53289497
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-propylsulfonylpiperidin-3-yl)amino]methyl]benzoate
CID 58718454
(3R)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 28562303
N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 51071010
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
1-ethylsulfonyl-N'-methyl-N'-phenylpiperidine-3-carbohydrazide
CID 126797972
N-[(1R,2R)-2-benzamidocyclohexyl]-1-octylsulfonylpiperidine-3-carboxamide
CID 51070997
(3R)-N-[(4-chlorophenyl)methyl]-N-methyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 92683172
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51393659
1-[(4-chlorophenyl)methylsulfonyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 50810963

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide (CID 46104164) is N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide is CCS(=O)(=O)N1CCCC(C(=O)NC2CCCC[C@H]2N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide?
The InChIKey is YMUHTHVXQWBFSR-TXDAUAKNSA-N. The full InChI is InChI=1S/C27H36ClN3O5S2/c1-2-37(33,34)30-18-8-9-22(20-30)27(32)29-25-12-6-7-13-26(25)31(19-21-14-16-23(28)17-15-21)38(35,36)24-10-4-3-5-11-24/h3-5,10-11,14-17,22,25-26H,2,6-9,12-13,18-20H2,1H3,(H,29,32)/t22?,25?,26-/m1/s1.
What are the key properties of N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide?
N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide has a molecular weight of 582.19 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-ethylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 46104164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).