2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline

C40H44Cl2F4N6O10S4 — CID 157261101

IUPAC2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline
SMILESCC(C)S(=O)(=O)c1ccc(F)cc1N.CC(C)S(=O)(=O)c1ccc(F)cc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].CC(C)Sc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12Cl2FN3O2S.C9H10FNO4S.C9H12FNO2S.C9H10FNO2S/c1-7(2)22(20,21)11-4-3-8(16)5-10(11)18-12-9(14)6-17-13(15)19-12;1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13;1-6(2)14(12,13)9-4-3-7(10)5-8(9)11;1-6(2)14-9-4-3-7(10)5-8(9)11(12)13/h3-7H,1-2H3,(H,17,18,19);3-6H,1-2H3;3-6H,11H2,1-2H3;3-6H,1-2H3
InChIKeyAXLRWCPZTMWYED-UHFFFAOYSA-N
MW1043.99 g/mol
LogP10.59
Rot. Bonds12

About 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline

2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline (PubChem CID 157261101) has the molecular formula C40H44Cl2F4N6O10S4 and a molecular weight of 1043.99 g/mol. Its IUPAC name is 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline.

Molecular Properties

Compound Name2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline
PubChem CID157261101
Molecular FormulaC40H44Cl2F4N6O10S4
Molecular Weight1043.99 g/mol
Exact Mass1042.13
IUPAC Name2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline
SMILESCC(C)S(=O)(=O)c1ccc(F)cc1N.CC(C)S(=O)(=O)c1ccc(F)cc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].CC(C)Sc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12Cl2FN3O2S.C9H10FNO4S.C9H12FNO2S.C9H10FNO2S/c1-7(2)22(20,21)11-4-3-8(16)5-10(11)18-12-9(14)6-17-13(15)19-12;1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13;1-6(2)14(12,13)9-4-3-7(10)5-8(9)11;1-6(2)14-9-4-3-7(10)5-8(9)11(12)13/h3-7H,1-2H3,(H,17,18,19);3-6H,1-2H3;3-6H,11H2,1-2H3;3-6H,1-2H3
InChIKeyAXLRWCPZTMWYED-UHFFFAOYSA-N
XLogP10.59
TPSA252.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.99
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-(2-methylsulfonylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 49830529
US10647686, Example (13)
CID 139485081
5-Chloro-N2-[4-(dimethylphosphoryl)-2-fluorophenyl]-N4-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 68157114
1-(2,5-Dichloropyrimidin-4-yl)-1,2-bis(2-fluoro-6-propylsulfonylphenyl)hydrazine
CID 88539604
2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 122629334
2,5-dichloro-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
CID 134449913
5-chloro-4-N-(4-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449938
5-chloro-4-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449941
5-fluoro-2-N-(3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 154638102
5-chloro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 154638110
5-fluoro-2-N-(4-fluoro-3-nitrophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 154638113
5-chloro-2-N-(3,5-difluorophenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 156901420

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline?
The IUPAC name of 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline (CID 157261101) is 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline.
What is the SMILES notation for 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline?
The canonical SMILES for 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline is CC(C)S(=O)(=O)c1ccc(F)cc1N.CC(C)S(=O)(=O)c1ccc(F)cc1Nc1nc(Cl)ncc1Cl.CC(C)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].CC(C)Sc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline?
The InChIKey is AXLRWCPZTMWYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2FN3O2S.C9H10FNO4S.C9H12FNO2S.C9H10FNO2S/c1-7(2)22(20,21)11-4-3-8(16)5-10(11)18-12-9(14)6-17-13(15)19-12;1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13;1-6(2)14(12,13)9-4-3-7(10)5-8(9)11;1-6(2)14-9-4-3-7(10)5-8(9)11(12)13/h3-7H,1-2H3,(H,17,18,19);3-6H,1-2H3;3-6H,11H2,1-2H3;3-6H,1-2H3.
What are the key properties of 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline?
2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline has a molecular weight of 1043.99 g/mol, XLogP of 10.59, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(5-fluoro-2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine;4-fluoro-2-nitro-1-propan-2-ylsulfanylbenzene;4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene;5-fluoro-2-propan-2-ylsulfonylaniline is sourced from PubChem (CID 157261101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).