N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid

C34H37F3N2O7S3 — CID 87602508

IUPACN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid
SMILESCc1nc(NC(=O)C(C)(C)S(=O)(=O)c2ccc3ccccc3c2)sc1C(C)(C)C.O=C(O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C22H26N2O3S2.C12H11F3O4S/c1-14-18(21(2,3)4)28-20(23-14)24-19(25)22(5,6)29(26,27)17-12-11-15-9-7-8-10-16(15)13-17;13-12(14,15)8-2-4-9(5-3-8)20(18,19)11(10(16)17)6-1-7-11/h7-13H,1-6H3,(H,23,24,25);2-5H,1,6-7H2,(H,16,17)
InChIKeyAPXLFIUERRUKLY-UHFFFAOYSA-N
MW738.87 g/mol
LogP7.58
Rot. Bonds7

About N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid

N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid (PubChem CID 87602508) has the molecular formula C34H37F3N2O7S3 and a molecular weight of 738.87 g/mol. Its IUPAC name is N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound NameN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid
PubChem CID87602508
Molecular FormulaC34H37F3N2O7S3
Molecular Weight738.87 g/mol
Exact Mass738.17
IUPAC NameN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid
SMILESCc1nc(NC(=O)C(C)(C)S(=O)(=O)c2ccc3ccccc3c2)sc1C(C)(C)C.O=C(O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C22H26N2O3S2.C12H11F3O4S/c1-14-18(21(2,3)4)28-20(23-14)24-19(25)22(5,6)29(26,27)17-12-11-15-9-7-8-10-16(15)13-17;13-12(14,15)8-2-4-9(5-3-8)20(18,19)11(10(16)17)6-1-7-11/h7-13H,1-6H3,(H,23,24,25);2-5H,1,6-7H2,(H,16,17)
InChIKeyAPXLFIUERRUKLY-UHFFFAOYSA-N
XLogP7.58
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.87
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid?
The IUPAC name of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid (CID 87602508) is N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid?
The canonical SMILES for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid is Cc1nc(NC(=O)C(C)(C)S(=O)(=O)c2ccc3ccccc3c2)sc1C(C)(C)C.O=C(O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid?
The InChIKey is APXLFIUERRUKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S2.C12H11F3O4S/c1-14-18(21(2,3)4)28-20(23-14)24-19(25)22(5,6)29(26,27)17-12-11-15-9-7-8-10-16(15)13-17;13-12(14,15)8-2-4-9(5-3-8)20(18,19)11(10(16)17)6-1-7-11/h7-13H,1-6H3,(H,23,24,25);2-5H,1,6-7H2,(H,16,17).
What are the key properties of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid?
N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid has a molecular weight of 738.87 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-2-methyl-2-naphthalen-2-ylsulfonylpropanamide;1-[4-(trifluoromethyl)phenyl]sulfonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 87602508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).