2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane

C33H42N6O3S — CID 162195113

IUPAC2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
SMILESC.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C32H38N6O3S.CH4/c1-22-19-23(2)30(32(39)38-17-15-37(16-18-38)31-29(42(34,40)41)9-6-12-35-31)24(3)27(22)20-25-10-13-36(14-11-25)28-8-5-4-7-26(28)21-33;/h4-9,12,19,25H,10-11,13-18,20H2,1-3H3,(H2,34,40,41);1H4
InChIKeyZQVJHXISDOACQQ-UHFFFAOYSA-N
MW602.81 g/mol
LogP4.58
Rot. Bonds6

About 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane

2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane (PubChem CID 162195113) has the molecular formula C33H42N6O3S and a molecular weight of 602.81 g/mol. Its IUPAC name is 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane.

Molecular Properties

Compound Name2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
PubChem CID162195113
Molecular FormulaC33H42N6O3S
Molecular Weight602.81 g/mol
Exact Mass602.30
IUPAC Name2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
SMILESC.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1CC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C32H38N6O3S.CH4/c1-22-19-23(2)30(32(39)38-17-15-37(16-18-38)31-29(42(34,40)41)9-6-12-35-31)24(3)27(22)20-25-10-13-36(14-11-25)28-8-5-4-7-26(28)21-33;/h4-9,12,19,25H,10-11,13-18,20H2,1-3H3,(H2,34,40,41);1H4
InChIKeyZQVJHXISDOACQQ-UHFFFAOYSA-N
XLogP4.58
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.81
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane?
The IUPAC name of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane (CID 162195113) is 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane.
What is the SMILES notation for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane?
The canonical SMILES for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane is C.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1CC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane?
The InChIKey is ZQVJHXISDOACQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3S.CH4/c1-22-19-23(2)30(32(39)38-17-15-37(16-18-38)31-29(42(34,40)41)9-6-12-35-31)24(3)27(22)20-25-10-13-36(14-11-25)28-8-5-4-7-26(28)21-33;/h4-9,12,19,25H,10-11,13-18,20H2,1-3H3,(H2,34,40,41);1H4.
What are the key properties of 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane?
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane has a molecular weight of 602.81 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane is sourced from PubChem (CID 162195113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).