2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine

C22H27ClN4O3S — CID 89024421

About 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine

2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine (PubChem CID 89024421) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine
• PubChem CID: 89024421
• Molecular Formula: C22H27ClN4O3S
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.15
• IUPAC Name: 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine
• SMILES: Cc1c(Nc2ccc(N)cc2Cl)ccnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1
• InChI: InChI=1S/C22H27ClN4O3S/c1-13-20(26-21-7-2-14(24)10-19(21)23)8-9-25-22(13)30-17-11-15-3-4-16(12-17)27(15)31(28,29)18-5-6-18/h2,7-10,15-18H,3-6,11-12,24H2,1H3,(H,25,26)/t15-,16-/m0/s1
• InChIKey: NCYBLTQYUFKALA-HOTGVXAUSA-N
• XLogP: 4.24
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine?

The IUPAC name of 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine (CID 89024421) is 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine.

What is the SMILES notation for 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine?

The canonical SMILES for 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine is Cc1c(Nc2ccc(N)cc2Cl)ccnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.

What is the InChIKey of 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine?

The InChIKey is NCYBLTQYUFKALA-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-13-20(26-21-7-2-14(24)10-19(21)23)8-9-25-22(13)30-17-11-15-3-4-16(12-17)27(15)31(28,29)18-5-6-18/h2,7-10,15-18H,3-6,11-12,24H2,1H3,(H,25,26)/t15-,16-/m0/s1.

What are the key properties of 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine?

2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine has a molecular weight of 463.00 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine is sourced from PubChem (CID 89024421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).