N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C21H19F3N4O5S2 — CID 58746827

IUPACN-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1C=C(c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)N1
InChIInChI=1S/C21H19F3N4O5S2/c22-21(23,24)15-2-1-3-16(11-15)34(30,31)27-17(20-25-8-9-26-20)10-13-4-6-14(7-5-13)18-12-19(29)28-35(18,32)33/h1-7,11-12,17,27H,8-10H2,(H,25,26)(H,28,29)/t17-/m0/s1
InChIKeyHJNPNLPZRAGFOG-KRWDZBQOSA-N
MW528.53 g/mol
LogP1.40
Rot. Bonds7

About N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58746827) has the molecular formula C21H19F3N4O5S2 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58746827
Molecular FormulaC21H19F3N4O5S2
Molecular Weight528.53 g/mol
Exact Mass528.07
IUPAC NameN-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1C=C(c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)N1
InChIInChI=1S/C21H19F3N4O5S2/c22-21(23,24)15-2-1-3-16(11-15)34(30,31)27-17(20-25-8-9-26-20)10-13-4-6-14(7-5-13)18-12-19(29)28-35(18,32)33/h1-7,11-12,17,27H,8-10H2,(H,25,26)(H,28,29)/t17-/m0/s1
InChIKeyHJNPNLPZRAGFOG-KRWDZBQOSA-N
XLogP1.40
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58746827) is N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is O=C1C=C(c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)N1.
What is the InChIKey of N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HJNPNLPZRAGFOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N4O5S2/c22-21(23,24)15-2-1-3-16(11-15)34(30,31)27-17(20-25-8-9-26-20)10-13-4-6-14(7-5-13)18-12-19(29)28-35(18,32)33/h1-7,11-12,17,27H,8-10H2,(H,25,26)(H,28,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 528.53 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58746827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).