[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

C24H37ClN4O3S — CID 30961290

IUPAC[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CCN4CCCC4)CC3)c2)C1
InChIInChI=1S/C24H37ClN4O3S/c1-19-15-20(2)18-29(17-19)33(31,32)21-5-6-23(25)22(16-21)24(30)28-13-11-27(12-14-28)10-9-26-7-3-4-8-26/h5-6,16,19-20H,3-4,7-15,17-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyJPCKFZXZSRBKHR-PMACEKPBSA-N
MW497.11 g/mol
LogP2.86
Rot. Bonds6

About [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone

[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 30961290) has the molecular formula C24H37ClN4O3S and a molecular weight of 497.11 g/mol. Its IUPAC name is [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
PubChem CID30961290
Molecular FormulaC24H37ClN4O3S
Molecular Weight497.11 g/mol
Exact Mass496.23
IUPAC Name[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
SMILESC[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CCN4CCCC4)CC3)c2)C1
InChIInChI=1S/C24H37ClN4O3S/c1-19-15-20(2)18-29(17-19)33(31,32)21-5-6-23(25)22(16-21)24(30)28-13-11-27(12-14-28)10-9-26-7-3-4-8-26/h5-6,16,19-20H,3-4,7-15,17-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyJPCKFZXZSRBKHR-PMACEKPBSA-N
XLogP2.86
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.11
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 42919907
[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 9441168
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545
[2-chloro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-ethylpiperazin-1-yl)methanone
CID 28591390
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 78802539
2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9180321
3,5-dimethyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 17441399
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
(2-chlorophenyl)-[4-(3,5-dimethylpiperidin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 42947009

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 30961290) is [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(CCN4CCCC4)CC3)c2)C1.
What is the InChIKey of [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is JPCKFZXZSRBKHR-PMACEKPBSA-N. The full InChI is InChI=1S/C24H37ClN4O3S/c1-19-15-20(2)18-29(17-19)33(31,32)21-5-6-23(25)22(16-21)24(30)28-13-11-27(12-14-28)10-9-26-7-3-4-8-26/h5-6,16,19-20H,3-4,7-15,17-18H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 497.11 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 30961290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).