(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide

C29H27F2N3O5S — CID 98093950

IUPAC(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(F)c1
InChIInChI=1S/C29H27F2N3O5S/c30-20-15-13-19(14-16-20)27(28(36)32-22-8-2-1-3-9-22)34(23-10-6-7-21(31)17-23)26(35)18-33-29(37)24-11-4-5-12-25(24)40(33,38)39/h4-7,10-17,22,27H,1-3,8-9,18H2,(H,32,36)/t27-/m0/s1
InChIKeyYTXONCAPZHYRNE-MHZLTWQESA-N
MW567.61 g/mol
LogP4.33
Rot. Bonds7

About (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide (PubChem CID 98093950) has the molecular formula C29H27F2N3O5S and a molecular weight of 567.61 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
PubChem CID98093950
Molecular FormulaC29H27F2N3O5S
Molecular Weight567.61 g/mol
Exact Mass567.16
IUPAC Name(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(F)c1
InChIInChI=1S/C29H27F2N3O5S/c30-20-15-13-19(14-16-20)27(28(36)32-22-8-2-1-3-9-22)34(23-10-6-7-21(31)17-23)26(35)18-33-29(37)24-11-4-5-12-25(24)40(33,38)39/h4-7,10-17,22,27H,1-3,8-9,18H2,(H,32,36)/t27-/m0/s1
InChIKeyYTXONCAPZHYRNE-MHZLTWQESA-N
XLogP4.33
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
CID 98098920
N-cyclohexyl-2-(furan-2-yl)-2-(3-methoxy-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide
CID 3191779
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100617932
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132619598
2-(2-chlorophenyl)-N-cyclohexyl-2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-3-fluoroanilino)acetamide
CID 137496984
(2R)-2-[1,3-benzodioxol-5-yl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)acetamide
CID 92906708
N-cyclohexyl-2-(3-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide
CID 3180672
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100609078
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-fluorophenyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180649
(2R)-2-[(3-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100521077
methyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoate
CID 1152875
5-(N-[2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-5-oxopentanoic acid
CID 21156879

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide (CID 98093950) is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide is O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(F)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide?
The InChIKey is YTXONCAPZHYRNE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27F2N3O5S/c30-20-15-13-19(14-16-20)27(28(36)32-22-8-2-1-3-9-22)34(23-10-6-7-21(31)17-23)26(35)18-33-29(37)24-11-4-5-12-25(24)40(33,38)39/h4-7,10-17,22,27H,1-3,8-9,18H2,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide?
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide has a molecular weight of 567.61 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(3-fluoro-N-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]anilino)acetamide is sourced from PubChem (CID 98093950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).