2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

C23H25F2N3O3S — CID 118893961

IUPAC2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCC1C=CC=C1[C@H]1CCCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C23H25F2N3O3S/c1-15-6-5-8-16(15)17-7-3-2-4-9-20(17)31-21-12-19(25)22(13-18(21)24)32(29,30)28-23-10-11-26-14-27-23/h5-6,8,10-15,17,20H,2-4,7,9H2,1H3,(H,26,27,28)/t15?,17-,20+/m1/s1
InChIKeyPVPYBKAZCSVLCP-DFWLKAPTSA-N
MW461.53 g/mol
LogP5.02
Rot. Bonds6

About 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 118893961) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID118893961
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCC1C=CC=C1[C@H]1CCCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C23H25F2N3O3S/c1-15-6-5-8-16(15)17-7-3-2-4-9-20(17)31-21-12-19(25)22(13-18(21)24)32(29,30)28-23-10-11-26-14-27-23/h5-6,8,10-15,17,20H,2-4,7,9H2,1H3,(H,26,27,28)/t15?,17-,20+/m1/s1
InChIKeyPVPYBKAZCSVLCP-DFWLKAPTSA-N
XLogP5.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-pyrimidin-2-ylbenzenesulfonamide
CID 669141
2,5-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 71711783
2,5-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 71711785
2,3-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclopentyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963414
2,6-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cycloheptyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89963763
US11028075, Example 70
CID 139444076
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]phenoxy]butyl]-4-methyl-benzenesulfonamide
CID 5271330
3-cyano-4-(2-phenylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717531
2,5-Difluoro-4-{[(1S*,2R*)-2-(1H-pyrazol-4-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 71711786
2,3-Difluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 71711788
2-Fluoro-4-{[(1S*,2R*)-2-(1-methyl-1H-pyrazol-5-yl)cycloheptyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 71711863
2,5-Difluoro-4-{[(1S*,2R*)-2-(pyridazin-4-yl)cyclohexyl]oxy}-N-(pyrimidin-4-yl)benzenesulfonamide
CID 89962129

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 118893961) is 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is CC1C=CC=C1[C@H]1CCCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is PVPYBKAZCSVLCP-DFWLKAPTSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-15-6-5-8-16(15)17-7-3-2-4-9-20(17)31-21-12-19(25)22(13-18(21)24)32(29,30)28-23-10-11-26-14-27-23/h5-6,8,10-15,17,20H,2-4,7,9H2,1H3,(H,26,27,28)/t15?,17-,20+/m1/s1.
What are the key properties of 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 461.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[(1S,2R)-2-(5-methylcyclopenta-1,3-dien-1-yl)cycloheptyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 118893961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).