2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide

C24H32ClN3O4S — CID 40860527

IUPAC2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)C1
InChIInChI=1S/C24H32ClN3O4S/c1-17-12-18(2)16-28(15-17)33(30,31)19-7-8-21(25)20(13-19)24(29)26-14-22(23-6-5-11-32-23)27-9-3-4-10-27/h5-8,11,13,17-18,22H,3-4,9-10,12,14-16H2,1-2H3,(H,26,29)/t17-,18+,22-/m0/s1
InChIKeyUYCKRJNXEHALTB-SVMVAKDDSA-N
MW494.06 g/mol
LogP4.17
Rot. Bonds7

About 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide

2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 40860527) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID40860527
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC Name2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)C1
InChIInChI=1S/C24H32ClN3O4S/c1-17-12-18(2)16-28(15-17)33(30,31)19-7-8-21(25)20(13-19)24(29)26-14-22(23-6-5-11-32-23)27-9-3-4-10-27/h5-8,11,13,17-18,22H,3-4,9-10,12,14-16H2,1-2H3,(H,26,29)/t17-,18+,22-/m0/s1
InChIKeyUYCKRJNXEHALTB-SVMVAKDDSA-N
XLogP4.17
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110829885
2,4-dichloro-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40752685
2,4-dichloro-5-(cyclopropylsulfamoyl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17474547
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-piperidin-1-ylsulfonylbenzamide
CID 55330211
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-2,4-dichlorobenzamide
CID 112503384
2,4-dichloro-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 18161350
3,4-dichloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7972696
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]urea
CID 55738952
2-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-morpholin-4-ylsulfonylbenzamide
CID 42906861
4-chloro-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 40844556
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-4-methylsulfonylbenzamide
CID 4883203
N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 40986459

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide (CID 40860527) is 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)C1.
What is the InChIKey of 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is UYCKRJNXEHALTB-SVMVAKDDSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-17-12-18(2)16-28(15-17)33(30,31)19-7-8-21(25)20(13-19)24(29)26-14-22(23-6-5-11-32-23)27-9-3-4-10-27/h5-8,11,13,17-18,22H,3-4,9-10,12,14-16H2,1-2H3,(H,26,29)/t17-,18+,22-/m0/s1.
What are the key properties of 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide?
2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 494.06 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 40860527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).