N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C18H18F2N4O3S — CID 25366097

IUPACN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C18H18F2N4O3S/c1-10-18(11(2)27-22-10)28(25,26)23-15-4-3-5-16-13(15)9-21-24(16)17-7-6-12(19)8-14(17)20/h6-9,15,23H,3-5H2,1-2H3/t15-/m0/s1
InChIKeyAGKVWJACTXAMQF-HNNXBMFYSA-N
MW408.43 g/mol
LogP3.11
Rot. Bonds4

About N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 25366097) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID25366097
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC NameN-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C18H18F2N4O3S/c1-10-18(11(2)27-22-10)28(25,26)23-15-4-3-5-16-13(15)9-21-24(16)17-7-6-12(19)8-14(17)20/h6-9,15,23H,3-5H2,1-2H3/t15-/m0/s1
InChIKeyAGKVWJACTXAMQF-HNNXBMFYSA-N
XLogP3.11
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 25366097) is N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F.
What is the InChIKey of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is AGKVWJACTXAMQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c1-10-18(11(2)27-22-10)28(25,26)23-15-4-3-5-16-13(15)9-21-24(16)17-7-6-12(19)8-14(17)20/h6-9,15,23H,3-5H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 408.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 25366097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).