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

C32H39N7O3S — CID 134493150

IUPAC2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1N[C@H]1CCN(c2ccccc2C#N)C[C@@H]1C
InChIInChI=1S/C32H39N7O3S/c1-21-18-22(2)30(36-26-11-13-39(20-23(26)3)27-9-6-5-8-25(27)19-33)24(4)29(21)32(40)38-16-14-37(15-17-38)31-28(43(34,41)42)10-7-12-35-31/h5-10,12,18,23,26,36H,11,13-17,20H2,1-4H3,(H2,34,41,42)/t23-,26-/m0/s1
InChIKeyWYSHWAWFDNKLGP-OZXSUGGESA-N
MW601.78 g/mol
LogP3.82
Rot. Bonds6

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

2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 134493150) has the molecular formula C32H39N7O3S and a molecular weight of 601.78 g/mol. Its IUPAC name is 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID134493150
Molecular FormulaC32H39N7O3S
Molecular Weight601.78 g/mol
Exact Mass601.28
IUPAC Name2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1N[C@H]1CCN(c2ccccc2C#N)C[C@@H]1C
InChIInChI=1S/C32H39N7O3S/c1-21-18-22(2)30(36-26-11-13-39(20-23(26)3)27-9-6-5-8-25(27)19-33)24(4)29(21)32(40)38-16-14-37(15-17-38)31-28(43(34,41)42)10-7-12-35-31/h5-10,12,18,23,26,36H,11,13-17,20H2,1-4H3,(H2,34,41,42)/t23-,26-/m0/s1
InChIKeyWYSHWAWFDNKLGP-OZXSUGGESA-N
XLogP3.82
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 134493150) is 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)c(C)c1N[C@H]1CCN(c2ccccc2C#N)C[C@@H]1C.
What is the InChIKey of 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is WYSHWAWFDNKLGP-OZXSUGGESA-N. The full InChI is InChI=1S/C32H39N7O3S/c1-21-18-22(2)30(36-26-11-13-39(20-23(26)3)27-9-6-5-8-25(27)19-33)24(4)29(21)32(40)38-16-14-37(15-17-38)31-28(43(34,41)42)10-7-12-35-31/h5-10,12,18,23,26,36H,11,13-17,20H2,1-4H3,(H2,34,41,42)/t23-,26-/m0/s1.
What are the key properties of 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide?
2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 601.78 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(3S,4S)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 134493150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).