(2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide

C27H25ClF3NO5S2 — CID 144650626

IUPAC(2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide
SMILESO=C(NCc1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C1CCCC2C1[C@H]2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H25ClF3NO5S2/c28-22-10-11-23(38-22)39(34,35)25-20-8-3-9-21(24(20)25)26(33)32-14-16-4-1-6-18(12-16)36-15-17-5-2-7-19(13-17)37-27(29,30)31/h1-2,4-7,10-13,20-21,24-25H,3,8-9,14-15H2,(H,32,33)/t20?,21?,24?,25-/m0/s1
InChIKeyYTYNGYWZHCRIHH-OYMZZIEQSA-N
MW600.08 g/mol
LogP6.38
Rot. Bonds9

About (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide

(2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide (PubChem CID 144650626) has the molecular formula C27H25ClF3NO5S2 and a molecular weight of 600.08 g/mol. Its IUPAC name is (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide
PubChem CID144650626
Molecular FormulaC27H25ClF3NO5S2
Molecular Weight600.08 g/mol
Exact Mass599.08
IUPAC Name(2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide
SMILESO=C(NCc1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C1CCCC2C1[C@H]2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H25ClF3NO5S2/c28-22-10-11-23(38-22)39(34,35)25-20-8-3-9-21(24(20)25)26(33)32-14-16-4-1-6-18(12-16)36-15-17-5-2-7-19(13-17)37-27(29,30)31/h1-2,4-7,10-13,20-21,24-25H,3,8-9,14-15H2,(H,32,33)/t20?,21?,24?,25-/m0/s1
InChIKeyYTYNGYWZHCRIHH-OYMZZIEQSA-N
XLogP6.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.08
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413611
cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 51412984
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[(3-fluorophenoxy)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413690
N-[[3-(trifluoromethoxy)phenyl]methyl]oxolane-3-carboxamide
CID 74236468
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118467196
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 87173054
(2S)-N-[[4-[(5-chloro-3-pyridinyl)oxymethyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413767
(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413745
(3S)-1-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 97110435
3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87487118
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-(3-fluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413736

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide?
The IUPAC name of (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide (CID 144650626) is (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide.
What is the SMILES notation for (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide?
The canonical SMILES for (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide is O=C(NCc1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C1CCCC2C1[C@H]2S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide?
The InChIKey is YTYNGYWZHCRIHH-OYMZZIEQSA-N. The full InChI is InChI=1S/C27H25ClF3NO5S2/c28-22-10-11-23(38-22)39(34,35)25-20-8-3-9-21(24(20)25)26(33)32-14-16-4-1-6-18(12-16)36-15-17-5-2-7-19(13-17)37-27(29,30)31/h1-2,4-7,10-13,20-21,24-25H,3,8-9,14-15H2,(H,32,33)/t20?,21?,24?,25-/m0/s1.
What are the key properties of (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide?
(2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide has a molecular weight of 600.08 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]bicyclo[4.1.0]heptane-2-carboxamide is sourced from PubChem (CID 144650626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).