4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C18H22ClN3O3S — CID 171572538

IUPAC4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(S(C)(=O)=O)ccn2)CC1
InChIInChI=1S/C18H22ClN3O3S/c1-18(23)6-3-12(4-7-18)22-16-10-17(19)21-11-14(16)15-9-13(5-8-20-15)26(2,24)25/h5,8-12,23H,3-4,6-7H2,1-2H3,(H,21,22)
InChIKeyNZQGFCNDRFRPNM-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.31
Rot. Bonds4

About 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572538) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572538
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(S(C)(=O)=O)ccn2)CC1
InChIInChI=1S/C18H22ClN3O3S/c1-18(23)6-3-12(4-7-18)22-16-10-17(19)21-11-14(16)15-9-13(5-8-20-15)26(2,24)25/h5,8-12,23H,3-4,6-7H2,1-2H3,(H,21,22)
InChIKeyNZQGFCNDRFRPNM-UHFFFAOYSA-N
XLogP3.31
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572538) is 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(S(C)(=O)=O)ccn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is NZQGFCNDRFRPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-18(23)6-3-12(4-7-18)22-16-10-17(19)21-11-14(16)15-9-13(5-8-20-15)26(2,24)25/h5,8-12,23H,3-4,6-7H2,1-2H3,(H,21,22).
What are the key properties of 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 395.91 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(4-methylsulfonyl-2-pyridinyl)-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).