4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide

C21H29ClN6O4S — CID 168963773

IUPAC4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
SMILESN[C@H]1CCOC[C@@H]1CNc1cnn(C2CCN(S(=O)(=O)Nc3ccccc3)CC2)c(=O)c1Cl
InChIInChI=1S/C21H29ClN6O4S/c22-20-19(24-12-15-14-32-11-8-18(15)23)13-25-28(21(20)29)17-6-9-27(10-7-17)33(30,31)26-16-4-2-1-3-5-16/h1-5,13,15,17-18,24,26H,6-12,14,23H2/t15-,18-/m0/s1
InChIKeyHDDDGEUVAOBBMQ-YJBOKZPZSA-N
MW497.02 g/mol
LogP1.67
Rot. Bonds7

About 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide

4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide (PubChem CID 168963773) has the molecular formula C21H29ClN6O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
PubChem CID168963773
Molecular FormulaC21H29ClN6O4S
Molecular Weight497.02 g/mol
Exact Mass496.17
IUPAC Name4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide
SMILESN[C@H]1CCOC[C@@H]1CNc1cnn(C2CCN(S(=O)(=O)Nc3ccccc3)CC2)c(=O)c1Cl
InChIInChI=1S/C21H29ClN6O4S/c22-20-19(24-12-15-14-32-11-8-18(15)23)13-25-28(21(20)29)17-6-9-27(10-7-17)33(30,31)26-16-4-2-1-3-5-16/h1-5,13,15,17-18,24,26H,6-12,14,23H2/t15-,18-/m0/s1
InChIKeyHDDDGEUVAOBBMQ-YJBOKZPZSA-N
XLogP1.67
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide?
The IUPAC name of 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide (CID 168963773) is 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide is N[C@H]1CCOC[C@@H]1CNc1cnn(C2CCN(S(=O)(=O)Nc3ccccc3)CC2)c(=O)c1Cl.
What is the InChIKey of 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide?
The InChIKey is HDDDGEUVAOBBMQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H29ClN6O4S/c22-20-19(24-12-15-14-32-11-8-18(15)23)13-25-28(21(20)29)17-6-9-27(10-7-17)33(30,31)26-16-4-2-1-3-5-16/h1-5,13,15,17-18,24,26H,6-12,14,23H2/t15-,18-/m0/s1.
What are the key properties of 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide?
4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide has a molecular weight of 497.02 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R,4S)-4-aminooxan-3-yl]methylamino]-5-chloro-6-oxopyridazin-1-yl]-N-phenylpiperidine-1-sulfonamide is sourced from PubChem (CID 168963773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).