cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide

C28H28F3N3O5S — CID 142837098

IUPACcis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide
SMILESCN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O5S/c1-34(17-19-6-10-20(11-7-19)22-4-2-3-5-25(22)40(32,37)38)27(36)24-15-14-23(24)26(35)33-16-18-8-12-21(13-9-18)39-28(29,30)31/h2-13,23-24H,14-17H2,1H3,(H,33,35)(H2,32,37,38)/t23-,24+/m1/s1
InChIKeyDYMGTDYSDNYIMJ-RPWUZVMVSA-N
MW575.61 g/mol
LogP4.20
Rot. Bonds9

About cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide

cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide (PubChem CID 142837098) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide
PubChem CID142837098
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Namecis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide
SMILESCN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O5S/c1-34(17-19-6-10-20(11-7-19)22-4-2-3-5-25(22)40(32,37)38)27(36)24-15-14-23(24)26(35)33-16-18-8-12-21(13-9-18)39-28(29,30)31/h2-13,23-24H,14-17H2,1H3,(H,33,35)(H2,32,37,38)/t23-,24+/m1/s1
InChIKeyDYMGTDYSDNYIMJ-RPWUZVMVSA-N
XLogP4.20
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-1-N-methyl-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11467411
(2R)-1-N-methyl-1-N-[[5-(2-sulfamoylphenyl)-2-pyridinyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836969
trans-(1R,2R)-1-N-methyl-1-N-[[5-(2-sulfamoylphenyl)-2-pyridinyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 11758140
1-N-[(4-phenoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142836975
trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839
2-N-[[4-(2-methylphenyl)phenyl]methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 75009757
1-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 162579334
(1R)-1-N-[(4-bromophenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837017
trans-(1R,2R)-1-N-[(3-methoxyphenyl)methyl]-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837082
N-[[4-(2-fluoro-6-sulfamoylphenyl)phenyl]methyl]-N-methylcyclopentanecarboxamide;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
CID 142837111
(2R)-2-N-[(3,5-dichlorophenyl)methyl]-1-N-methyl-1-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 142837056
N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclohexanecarboxamide
CID 142837148

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide?
The IUPAC name of cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide (CID 142837098) is cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide is CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide?
The InChIKey is DYMGTDYSDNYIMJ-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-34(17-19-6-10-20(11-7-19)22-4-2-3-5-25(22)40(32,37)38)27(36)24-15-14-23(24)26(35)33-16-18-8-12-21(13-9-18)39-28(29,30)31/h2-13,23-24H,14-17H2,1H3,(H,33,35)(H2,32,37,38)/t23-,24+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide?
cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide has a molecular weight of 575.61 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-methyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclobutane-1,2-dicarboxamide is sourced from PubChem (CID 142837098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).