4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide

C33H40ClN3O4S — CID 10196909

IUPAC4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(C)C[C@H](NC(=O)c2ccc(Cl)cc2)c2ccccc2)CC1
InChIInChI=1S/C33H40ClN3O4S/c1-4-37(32(38)23-25-10-16-30(17-11-25)42(3,40)41)29-18-20-36(21-19-29)24(2)22-31(26-8-6-5-7-9-26)35-33(39)27-12-14-28(34)15-13-27/h5-17,24,29,31H,4,18-23H2,1-3H3,(H,35,39)/t24?,31-/m0/s1
InChIKeyCGIIYDQKCUMSTF-KEASEGHRSA-N
MW610.22 g/mol
LogP5.55
Rot. Bonds11

About 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide

4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide (PubChem CID 10196909) has the molecular formula C33H40ClN3O4S and a molecular weight of 610.22 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide
PubChem CID10196909
Molecular FormulaC33H40ClN3O4S
Molecular Weight610.22 g/mol
Exact Mass609.24
IUPAC Name4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(C)C[C@H](NC(=O)c2ccc(Cl)cc2)c2ccccc2)CC1
InChIInChI=1S/C33H40ClN3O4S/c1-4-37(32(38)23-25-10-16-30(17-11-25)42(3,40)41)29-18-20-36(21-19-29)24(2)22-31(26-8-6-5-7-9-26)35-33(39)27-12-14-28(34)15-13-27/h5-17,24,29,31H,4,18-23H2,1-3H3,(H,35,39)/t24?,31-/m0/s1
InChIKeyCGIIYDQKCUMSTF-KEASEGHRSA-N
XLogP5.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.22
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopropanecarboxamide
CID 10142994
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 10209551
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride
CID 10312305
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 10129271
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 10218769
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43905761
N-[1-[3-(4-benzoylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 3011718
1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
CID 5276415
N-ethyl-N-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57403931
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 70680969
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-piperidin-4-ylpropyl]piperidin-4-yl]acetamide
CID 58919605
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenyl-3-piperidin-4-ylpropyl)piperidin-4-yl]acetamide
CID 18442950

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide (CID 10196909) is 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(C(C)C[C@H](NC(=O)c2ccc(Cl)cc2)c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide?
The InChIKey is CGIIYDQKCUMSTF-KEASEGHRSA-N. The full InChI is InChI=1S/C33H40ClN3O4S/c1-4-37(32(38)23-25-10-16-30(17-11-25)42(3,40)41)29-18-20-36(21-19-29)24(2)22-31(26-8-6-5-7-9-26)35-33(39)27-12-14-28(34)15-13-27/h5-17,24,29,31H,4,18-23H2,1-3H3,(H,35,39)/t24?,31-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide?
4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide has a molecular weight of 610.22 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide is sourced from PubChem (CID 10196909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).