5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C18H23ClFNO4S — CID 86702830

IUPAC5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCC1(C)[C@H]2CC[C@H](COc3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)[C@@H]1C2
InChIInChI=1S/C18H23ClFNO4S/c1-18(2)11-5-4-10(13(18)6-11)9-25-16-8-15(20)12(7-14(16)19)17(22)21-26(3,23)24/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,21,22)/t10-,11+,13+/m1/s1
InChIKeyPFDGMDBCUUBXKJ-MDZLAQPJSA-N
MW403.90 g/mol
LogP3.62
Rot. Bonds5

About 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 86702830) has the molecular formula C18H23ClFNO4S and a molecular weight of 403.90 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID86702830
Molecular FormulaC18H23ClFNO4S
Molecular Weight403.90 g/mol
Exact Mass403.10
IUPAC Name5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCC1(C)[C@H]2CC[C@H](COc3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)[C@@H]1C2
InChIInChI=1S/C18H23ClFNO4S/c1-18(2)11-5-4-10(13(18)6-11)9-25-16-8-15(20)12(7-14(16)19)17(22)21-26(3,23)24/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,21,22)/t10-,11+,13+/m1/s1
InChIKeyPFDGMDBCUUBXKJ-MDZLAQPJSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide with MolForge

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Related Compounds

4-((1-benzhydrylazetidin-3-yl)methoxy)-5-chloro-2-fluoro-N-(methylsulfonyl)benzamide
CID 86703776
4-(adamantan-1-ylmethoxy)-5-chloro-2-fluoro-N-(methylsulfonyl)benzamide
CID 72545669
4-(adamantan-1-ylmethoxy)-3-chloro-N-(methylsulfonyl)benzamide
CID 86702832
5-chloro-4-((4,4-difluoroadamantan-1-yl)methoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86702863
5-chloro-4-(cyclohexylmethoxy)-2-fluoro-N-(methylsulfonyl)benzamide
CID 86703483
5-Chloro-2-fluoro-N-(methylsulfonyl)-4-((3,5,7-trifluoroadamantan-1-yl)methoxy)benzamide
CID 86703576
4-(1-adamantylmethoxy)-2,5-dichloro-N-methylsulfonylbenzamide
CID 90015936
5-chloro-2-fluoro-4-[(3-fluoro-1-adamantyl)methoxy]-N-methylsulfonylbenzamide
CID 90017117
5-chloro-4-(2-cyclopropylethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 91809330
5-chloro-4-(2-cyclohexylethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 91809338
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-methylsulfonylbenzamide
CID 91809353
5-chloro-4-cyclohexyloxy-2-fluoro-N-methylsulfonylbenzamide
CID 91809365

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 86702830) is 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is CC1(C)[C@H]2CC[C@H](COc3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)[C@@H]1C2.
What is the InChIKey of 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is PFDGMDBCUUBXKJ-MDZLAQPJSA-N. The full InChI is InChI=1S/C18H23ClFNO4S/c1-18(2)11-5-4-10(13(18)6-11)9-25-16-8-15(20)12(7-14(16)19)17(22)21-26(3,23)24/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,21,22)/t10-,11+,13+/m1/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 403.90 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 86702830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).