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

C31H37N7O3S — CID 134493286

IUPAC3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H37N7O3S/c1-21-19-22(2)29(35-25-10-13-36(14-11-25)26-8-5-4-7-24(26)20-32)23(3)28(21)31(39)38-17-15-37(16-18-38)27-9-6-12-34-30(27)42(33,40)41/h4-9,12,19,25,35H,10-11,13-18H2,1-3H3,(H2,33,40,41)
InChIKeyBMXAXHINKBUJQZ-UHFFFAOYSA-N
MW587.75 g/mol
LogP3.57
Rot. Bonds6

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

3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide (PubChem CID 134493286) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide
PubChem CID134493286
Molecular FormulaC31H37N7O3S
Molecular Weight587.75 g/mol
Exact Mass587.27
IUPAC Name3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H37N7O3S/c1-21-19-22(2)29(35-25-10-13-36(14-11-25)26-8-5-4-7-24(26)20-32)23(3)28(21)31(39)38-17-15-37(16-18-38)27-9-6-12-34-30(27)42(33,40)41/h4-9,12,19,25,35H,10-11,13-18H2,1-3H3,(H2,33,40,41)
InChIKeyBMXAXHINKBUJQZ-UHFFFAOYSA-N
XLogP3.57
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide?
The IUPAC name of 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide (CID 134493286) is 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide.
What is the SMILES notation for 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide?
The canonical SMILES for 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3cccnc3S(N)(=O)=O)CC2)c(C)c1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide?
The InChIKey is BMXAXHINKBUJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-21-19-22(2)29(35-25-10-13-36(14-11-25)26-8-5-4-7-24(26)20-32)23(3)28(21)31(39)38-17-15-37(16-18-38)27-9-6-12-34-30(27)42(33,40)41/h4-9,12,19,25,35H,10-11,13-18H2,1-3H3,(H2,33,40,41).
What are the key properties of 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide?
3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide has a molecular weight of 587.75 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 134493286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).