N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide

C32H35F3N4O4S — CID 69182078

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide
SMILESCCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3C)c(CCC(F)(F)F)c1)C(=O)CCCC2
InChIInChI=1S/C32H35F3N4O4S/c1-4-9-29-36-26-11-6-7-12-27(40)30(26)39(29)19-22-14-15-24(23(18-22)16-17-32(33,34)35)25-10-5-8-13-28(25)44(41,42)38-31-20(2)21(3)43-37-31/h5,8,10,13-15,18H,4,6-7,9,11-12,16-17,19H2,1-3H3,(H,37,38)
InChIKeyGMAUFRYKMSPZKO-UHFFFAOYSA-N
MW628.72 g/mol
LogP7.36
Rot. Bonds10

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide (PubChem CID 69182078) has the molecular formula C32H35F3N4O4S and a molecular weight of 628.72 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide
PubChem CID69182078
Molecular FormulaC32H35F3N4O4S
Molecular Weight628.72 g/mol
Exact Mass628.23
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide
SMILESCCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3C)c(CCC(F)(F)F)c1)C(=O)CCCC2
InChIInChI=1S/C32H35F3N4O4S/c1-4-9-29-36-26-11-6-7-12-27(40)30(26)39(29)19-22-14-15-24(23(18-22)16-17-32(33,34)35)25-10-5-8-13-28(25)44(41,42)38-31-20(2)21(3)43-37-31/h5,8,10,13-15,18H,4,6-7,9,11-12,16-17,19H2,1-3H3,(H,37,38)
InChIKeyGMAUFRYKMSPZKO-UHFFFAOYSA-N
XLogP7.36
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-[(3,3-dimethyl-2-oxopyrrolidin-1-yl)methyl]-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
CID 17979744
3-[2''-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-methyl-biphenyl-4-ylmethyl]-5-ethyl-2-propyl-3H-imidazole-4-carboxylic acid amide
CID 9871837
3-[2''-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-2-methyl-biphenyl-4-ylmethyl]-5-ethyl-2-propyl-3H-imidazole-4-carboxylic acid methylamide
CID 9985001
3-[[4-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-5-ethyl-N,N-dimethyl-2-propylimidazole-4-carboxamide
CID 10166104
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(hydroxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
CID 10166561
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-methyl-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
CID 10209324
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(methoxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
CID 17979733
3-[[4-[2-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
CID 17979745
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-fluoro-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
CID 17979749
3-[[4-[2-[(3,4-Dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-ethylphenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxamide
CID 22574723
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzenesulfonamide
CID 44267860
2-[2-(cyanomethyl)-4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 44267862

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide (CID 69182078) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide is CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3noc(C)c3C)c(CCC(F)(F)F)c1)C(=O)CCCC2.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide?
The InChIKey is GMAUFRYKMSPZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4S/c1-4-9-29-36-26-11-6-7-12-27(40)30(26)39(29)19-22-14-15-24(23(18-22)16-17-32(33,34)35)25-10-5-8-13-28(25)44(41,42)38-31-20(2)21(3)43-37-31/h5,8,10,13-15,18H,4,6-7,9,11-12,16-17,19H2,1-3H3,(H,37,38).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide has a molecular weight of 628.72 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-[(4-oxo-2-propyl-5,6,7,8-tetrahydrocyclohepta[d]imidazol-3-yl)methyl]-2-(3,3,3-trifluoropropyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 69182078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).