[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone

C30H38ClN7O2S — CID 139473848

IUPAC[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone
SMILES[H]N=[S@](C)(=O)c1ncccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ncccc4Cl)CC3)c2C)CC1
InChIInChI=1S/C30H38ClN7O2S/c1-20-19-21(2)27(35-23-9-13-37(14-10-23)28-24(31)7-5-11-33-28)22(3)26(20)30(39)38-17-15-36(16-18-38)25-8-6-12-34-29(25)41(4,32)40/h5-8,11-12,19,23,32,35H,9-10,13-18H2,1-4H3/t41-/m1/s1
InChIKeyTYXMHAQAXJVSAB-VQJSHJPSSA-N
MW596.20 g/mol
LogP5.13
Rot. Bonds6

About [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone

[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone (PubChem CID 139473848) has the molecular formula C30H38ClN7O2S and a molecular weight of 596.20 g/mol. Its IUPAC name is [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone
PubChem CID139473848
Molecular FormulaC30H38ClN7O2S
Molecular Weight596.20 g/mol
Exact Mass595.25
IUPAC Name[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone
SMILES[H]N=[S@](C)(=O)c1ncccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ncccc4Cl)CC3)c2C)CC1
InChIInChI=1S/C30H38ClN7O2S/c1-20-19-21(2)27(35-23-9-13-37(14-10-23)28-24(31)7-5-11-33-28)22(3)26(20)30(39)38-17-15-36(16-18-38)25-8-6-12-34-29(25)41(4,32)40/h5-8,11-12,19,23,32,35H,9-10,13-18H2,1-4H3/t41-/m1/s1
InChIKeyTYXMHAQAXJVSAB-VQJSHJPSSA-N
XLogP5.13
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.20
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

tert-butyl N-[[3-[4-[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140869954
3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoic acid
CID 134493185
2-[4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 134507521
2-[4-[3-[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazine-1-carbonyl]-2,4,6-trimethylanilino]piperidin-1-yl]benzonitrile
CID 134493344
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
CID 162195113
N-[1-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 135110737
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]pyridine-2-carboxamide
CID 154794198
2-chloro-N-[1-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]benzamide
CID 46038331
2-[4-[3-[[(3S,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 153041182
2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
CID 134493178
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55822066

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone (CID 139473848) is [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone is [H]N=[S@](C)(=O)c1ncccc1N1CCN(C(=O)c2c(C)cc(C)c(NC3CCN(c4ncccc4Cl)CC3)c2C)CC1.
What is the InChIKey of [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is TYXMHAQAXJVSAB-VQJSHJPSSA-N. The full InChI is InChI=1S/C30H38ClN7O2S/c1-20-19-21(2)27(35-23-9-13-37(14-10-23)28-24(31)7-5-11-33-28)22(3)26(20)30(39)38-17-15-36(16-18-38)25-8-6-12-34-29(25)41(4,32)40/h5-8,11-12,19,23,32,35H,9-10,13-18H2,1-4H3/t41-/m1/s1.
What are the key properties of [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone?
[3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 596.20 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(3-chloro-2-pyridinyl)piperidin-4-yl]amino]-2,4,6-trimethylphenyl]-[4-[2-(methylsulfonimidoyl)-3-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 139473848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).