N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

C24H22F4N2O6S3 — CID 10438646

IUPACN-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(NC3CC3)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H22F4N2O6S3/c1-15(30-39(35,36)24(26,27)28)16-6-11-19(12-7-16)37(31,32)22-13-10-18(29-17-8-9-17)14-23(22)38(33,34)21-5-3-2-4-20(21)25/h2-7,10-15,17,29-30H,8-9H2,1H3/t15-/m0/s1
InChIKeyVTJMJXFRSYOKKK-HNNXBMFYSA-N
MW606.64 g/mol
LogP4.57
Rot. Bonds9

About N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10438646) has the molecular formula C24H22F4N2O6S3 and a molecular weight of 606.64 g/mol. Its IUPAC name is N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10438646
Molecular FormulaC24H22F4N2O6S3
Molecular Weight606.64 g/mol
Exact Mass606.06
IUPAC NameN-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(NC3CC3)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H22F4N2O6S3/c1-15(30-39(35,36)24(26,27)28)16-6-11-19(12-7-16)37(31,32)22-13-10-18(29-17-8-9-17)14-23(22)38(33,34)21-5-3-2-4-20(21)25/h2-7,10-15,17,29-30H,8-9H2,1H3/t15-/m0/s1
InChIKeyVTJMJXFRSYOKKK-HNNXBMFYSA-N
XLogP4.57
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 10438646) is N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(NC3CC3)cc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VTJMJXFRSYOKKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F4N2O6S3/c1-15(30-39(35,36)24(26,27)28)16-6-11-19(12-7-16)37(31,32)22-13-10-18(29-17-8-9-17)14-23(22)38(33,34)21-5-3-2-4-20(21)25/h2-7,10-15,17,29-30H,8-9H2,1H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 606.64 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[4-(cyclopropylamino)-2-(2-fluorophenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10438646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).