[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone

C20H31ClN3O3S+ — CID 9441168

IUPAC[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2Cl)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-4-22-7-9-23(10-8-22)20(25)18-12-17(5-6-19(18)21)28(26,27)24-13-15(2)11-16(3)14-24/h5-6,12,15-16H,4,7-11,13-14H2,1-3H3/p+1/t15-,16-/m1/s1
InChIKeyFVXFWTLQBCZYEH-HZPDHXFCSA-O
MW429.01 g/mol
LogP1.37
Rot. Bonds4

About [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone

[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 9441168) has the molecular formula C20H31ClN3O3S+ and a molecular weight of 429.01 g/mol. Its IUPAC name is [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID9441168
Molecular FormulaC20H31ClN3O3S+
Molecular Weight429.01 g/mol
Exact Mass428.18
IUPAC Name[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2Cl)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-4-22-7-9-23(10-8-22)20(25)18-12-17(5-6-19(18)21)28(26,27)24-13-15(2)11-16(3)14-24/h5-6,12,15-16H,4,7-11,13-14H2,1-3H3/p+1/t15-,16-/m1/s1
InChIKeyFVXFWTLQBCZYEH-HZPDHXFCSA-O
XLogP1.37
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30961290
[2-chloro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-ethylpiperazin-1-yl)methanone
CID 28591390
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
4-chloro-3-(4-ethylpiperazin-4-ium-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 2334711
2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9180321
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
(3,5-dimethylpiperidin-1-yl)-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 51197836
(3S,5S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 27244442
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 78802539

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 9441168) is [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone is CC[NH+]1CCN(C(=O)c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2Cl)CC1.
What is the InChIKey of [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is FVXFWTLQBCZYEH-HZPDHXFCSA-O. The full InChI is InChI=1S/C20H30ClN3O3S/c1-4-22-7-9-23(10-8-22)20(25)18-12-17(5-6-19(18)21)28(26,27)24-13-15(2)11-16(3)14-24/h5-6,12,15-16H,4,7-11,13-14H2,1-3H3/p+1/t15-,16-/m1/s1.
What are the key properties of [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 429.01 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 9441168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).