1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C22H20ClF3N4O3S2 — CID 66863480

IUPAC1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1c(C(=O)NN2CCS(=S=O)CC2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20ClF3N4O3S2/c1-33-20-18(21(31)28-29-10-12-35(34-32)13-11-29)27-30(17-5-3-2-4-16(17)23)19(20)14-6-8-15(9-7-14)22(24,25)26/h2-9H,10-13H2,1H3,(H,28,31)
InChIKeyDMOBKFDHNVFDAV-UHFFFAOYSA-N
MW545.01 g/mol
LogP3.93
Rot. Bonds5

About 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 66863480) has the molecular formula C22H20ClF3N4O3S2 and a molecular weight of 545.01 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID66863480
Molecular FormulaC22H20ClF3N4O3S2
Molecular Weight545.01 g/mol
Exact Mass544.06
IUPAC Name1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1c(C(=O)NN2CCS(=S=O)CC2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20ClF3N4O3S2/c1-33-20-18(21(31)28-29-10-12-35(34-32)13-11-29)27-30(17-5-3-2-4-16(17)23)19(20)14-6-8-15(9-7-14)22(24,25)26/h2-9H,10-13H2,1H3,(H,28,31)
InChIKeyDMOBKFDHNVFDAV-UHFFFAOYSA-N
XLogP3.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.01
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 66863480) is 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is COc1c(C(=O)NN2CCS(=S=O)CC2)nn(-c2ccccc2Cl)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is DMOBKFDHNVFDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S2/c1-33-20-18(21(31)28-29-10-12-35(34-32)13-11-29)27-30(17-5-3-2-4-16(17)23)19(20)14-6-8-15(9-7-14)22(24,25)26/h2-9H,10-13H2,1H3,(H,28,31).
What are the key properties of 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 545.01 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-methoxy-N-(1-sulfinyl-1,4-thiazinan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 66863480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).