[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone

C19H29N3O3S — CID 99969007

IUPAC[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C19H29N3O3S/c1-15-5-4-8-21(14-15)19(23)18-13-17(7-6-16(18)2)26(24,25)22-11-9-20(3)10-12-22/h6-7,13,15H,4-5,8-12,14H2,1-3H3/t15-/m0/s1
InChIKeyNOQGTJLRVMXRIP-HNNXBMFYSA-N
MW379.53 g/mol
LogP1.80
Rot. Bonds3

About [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone

[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone (PubChem CID 99969007) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
PubChem CID99969007
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C19H29N3O3S/c1-15-5-4-8-21(14-15)19(23)18-13-17(7-6-16(18)2)26(24,25)22-11-9-20(3)10-12-22/h6-7,13,15H,4-5,8-12,14H2,1-3H3/t15-/m0/s1
InChIKeyNOQGTJLRVMXRIP-HNNXBMFYSA-N
XLogP1.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

4-methyl-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60635809
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
(2-methyl-5-morpholin-4-ylsulfonylphenyl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 27445751
1-[4-[4-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 109060483
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 8761995
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 119542099
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
(2,6-dimethylmorpholin-4-yl)-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 24982968
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417
N-(2,4-dimethylpentan-3-yl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968871

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone (CID 99969007) is [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N1CCC[C@H](C)C1.
What is the InChIKey of [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
The InChIKey is NOQGTJLRVMXRIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-15-5-4-8-21(14-15)19(23)18-13-17(7-6-16(18)2)26(24,25)22-11-9-20(3)10-12-22/h6-7,13,15H,4-5,8-12,14H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone?
[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone has a molecular weight of 379.53 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 99969007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).