1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine

C24H21ClF2N6O4S — CID 155554518

IUPAC1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCOc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)nc(OC)n1
InChIInChI=1S/C24H21ClF2N6O4S/c1-36-23-31-22(32-24(33-23)37-2)30-18-12-13(38(3,34)35)9-10-17(18)29-20(21-16(26)8-5-11-28-21)14-6-4-7-15(25)19(14)27/h4-12,20,29H,1-3H3,(H,30,31,32,33)/t20-/m0/s1
InChIKeyVRRUOTAOJPJOKB-FQEVSTJZSA-N
MW562.99 g/mol
LogP4.56
Rot. Bonds9

About 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine

1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 155554518) has the molecular formula C24H21ClF2N6O4S and a molecular weight of 562.99 g/mol. Its IUPAC name is 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID155554518
Molecular FormulaC24H21ClF2N6O4S
Molecular Weight562.99 g/mol
Exact Mass562.10
IUPAC Name1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCOc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)nc(OC)n1
InChIInChI=1S/C24H21ClF2N6O4S/c1-36-23-31-22(32-24(33-23)37-2)30-18-12-13(38(3,34)35)9-10-17(18)29-20(21-16(26)8-5-11-28-21)14-6-4-7-15(25)19(14)27/h4-12,20,29H,1-3H3,(H,30,31,32,33)/t20-/m0/s1
InChIKeyVRRUOTAOJPJOKB-FQEVSTJZSA-N
XLogP4.56
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.99
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine 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-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine (CID 155554518) is 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine is COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)nc(OC)n1.
What is the InChIKey of 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is VRRUOTAOJPJOKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21ClF2N6O4S/c1-36-23-31-22(32-24(33-23)37-2)30-18-12-13(38(3,34)35)9-10-17(18)29-20(21-16(26)8-5-11-28-21)14-6-4-7-15(25)19(14)27/h4-12,20,29H,1-3H3,(H,30,31,32,33)/t20-/m0/s1.
What are the key properties of 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 562.99 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(S)-(3-chloro-2-fluorophenyl)-(3-fluoro-2-pyridinyl)methyl]-2-N-(4,6-dimethoxy-1,3,5-triazin-2-yl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 155554518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).