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2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide

C35H42FN5O3S — CID 158894788

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
SMILESCc1ccc(N2CCC(Cc3c(C)cc(C)c(C(=O)N4CCN(c5cccc(F)c5S(N)(=O)=O)C[C@@H]4C)c3C)CC2)c(C#N)c1
InChIInChI=1S/C35H42FN5O3S/c1-22-9-10-31(28(17-22)20-37)39-13-11-27(12-14-39)19-29-23(2)18-24(3)33(26(29)5)35(42)41-16-15-40(21-25(41)4)32-8-6-7-30(36)34(32)45(38,43)44/h6-10,17-18,25,27H,11-16,19,21H2,1-5H3,(H2,38,43,44)/t25-/m0/s1
InChIKeyJERWANUGSPNGPW-VWLOTQADSA-N
MW631.82 g/mol
LogP5.39
Rot. Bonds6

About 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide

2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide (PubChem CID 158894788) has the molecular formula C35H42FN5O3S and a molecular weight of 631.82 g/mol. Its IUPAC name is 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
PubChem CID158894788
Molecular FormulaC35H42FN5O3S
Molecular Weight631.82 g/mol
Exact Mass631.30
IUPAC Name2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide
SMILESCc1ccc(N2CCC(Cc3c(C)cc(C)c(C(=O)N4CCN(c5cccc(F)c5S(N)(=O)=O)C[C@@H]4C)c3C)CC2)c(C#N)c1
InChIInChI=1S/C35H42FN5O3S/c1-22-9-10-31(28(17-22)20-37)39-13-11-27(12-14-39)19-29-23(2)18-24(3)33(26(29)5)35(42)41-16-15-40(21-25(41)4)32-8-6-7-30(36)34(32)45(38,43)44/h6-10,17-18,25,27H,11-16,19,21H2,1-5H3,(H2,38,43,44)/t25-/m0/s1
InChIKeyJERWANUGSPNGPW-VWLOTQADSA-N
XLogP5.39
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide?
The IUPAC name of 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide (CID 158894788) is 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide?
The canonical SMILES for 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide is Cc1ccc(N2CCC(Cc3c(C)cc(C)c(C(=O)N4CCN(c5cccc(F)c5S(N)(=O)=O)C[C@@H]4C)c3C)CC2)c(C#N)c1.
What is the InChIKey of 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide?
The InChIKey is JERWANUGSPNGPW-VWLOTQADSA-N. The full InChI is InChI=1S/C35H42FN5O3S/c1-22-9-10-31(28(17-22)20-37)39-13-11-27(12-14-39)19-29-23(2)18-24(3)33(26(29)5)35(42)41-16-15-40(21-25(41)4)32-8-6-7-30(36)34(32)45(38,43)44/h6-10,17-18,25,27H,11-16,19,21H2,1-5H3,(H2,38,43,44)/t25-/m0/s1.
What are the key properties of 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide?
2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide has a molecular weight of 631.82 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]-6-fluorobenzenesulfonamide is sourced from PubChem (CID 158894788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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