1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine

C19H26N4O2S — CID 167943428

IUPAC1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine
SMILESCc1cc(CNC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)nn1
InChIInChI=1S/C19H26N4O2S/c1-15-12-18(16(2)22-21-15)13-20-19-8-10-23(11-9-19)26(24,25)14-17-6-4-3-5-7-17/h3-7,12,19-20H,8-11,13-14H2,1-2H3
InChIKeyIKFIMQVPNAPSEE-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.18
Rot. Bonds6

About 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine

1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine (PubChem CID 167943428) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine
PubChem CID167943428
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine
SMILESCc1cc(CNC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)nn1
InChIInChI=1S/C19H26N4O2S/c1-15-12-18(16(2)22-21-15)13-20-19-8-10-23(11-9-19)26(24,25)14-17-6-4-3-5-7-17/h3-7,12,19-20H,8-11,13-14H2,1-2H3
InChIKeyIKFIMQVPNAPSEE-UHFFFAOYSA-N
XLogP2.18
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine 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 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine?
The IUPAC name of 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine (CID 167943428) is 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine?
The canonical SMILES for 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine is Cc1cc(CNC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)nn1.
What is the InChIKey of 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine?
The InChIKey is IKFIMQVPNAPSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-15-12-18(16(2)22-21-15)13-20-19-8-10-23(11-9-19)26(24,25)14-17-6-4-3-5-7-17/h3-7,12,19-20H,8-11,13-14H2,1-2H3.
What are the key properties of 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine?
1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine has a molecular weight of 374.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[(3,6-dimethylpyridazin-4-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 167943428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).