2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide

C62H79F3N6O8S4 — CID 146613250

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide
SMILESCOc1ccc(CN=S(=O)(NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)CCC(C)c2cc(F)cc(C(C)C)c2CC(=O)N=S(=O)(NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c2ncc(C(C)(C)O)s2)c2ncc(C(C)(C)O)s2)cc1
InChIInChI=1S/C62H79F3N6O8S4/c1-34(2)45-22-41(63)23-46(35(3)4)51(45)28-57(73)70-83(78,60-67-33-55(81-60)62(13,14)76)71-58(74)30-53-48(37(7)8)25-43(65)27-50(53)39(10)17-16-38(9)49-26-42(64)24-47(36(5)6)52(49)29-56(72)69-82(77,59-66-32-54(80-59)61(11,12)75)68-31-40-18-20-44(79-15)21-19-40/h18-27,32-39,75-76H,16-17,28-31H2,1-15H3,(H,68,69,72,77)(H,70,71,73,74,78)
InChIKeyJNBXHOZUZKDFEQ-UHFFFAOYSA-N
MW1221.61 g/mol
LogP13.83
Rot. Bonds24

About 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide (PubChem CID 146613250) has the molecular formula C62H79F3N6O8S4 and a molecular weight of 1221.61 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide
PubChem CID146613250
Molecular FormulaC62H79F3N6O8S4
Molecular Weight1221.61 g/mol
Exact Mass1220.48
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide
SMILESCOc1ccc(CN=S(=O)(NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)CCC(C)c2cc(F)cc(C(C)C)c2CC(=O)N=S(=O)(NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c2ncc(C(C)(C)O)s2)c2ncc(C(C)(C)O)s2)cc1
InChIInChI=1S/C62H79F3N6O8S4/c1-34(2)45-22-41(63)23-46(35(3)4)51(45)28-57(73)70-83(78,60-67-33-55(81-60)62(13,14)76)71-58(74)30-53-48(37(7)8)25-43(65)27-50(53)39(10)17-16-38(9)49-26-42(64)24-47(36(5)6)52(49)29-56(72)69-82(77,59-66-32-54(80-59)61(11,12)75)68-31-40-18-20-44(79-15)21-19-40/h18-27,32-39,75-76H,16-17,28-31H2,1-15H3,(H,68,69,72,77)(H,70,71,73,74,78)
InChIKeyJNBXHOZUZKDFEQ-UHFFFAOYSA-N
XLogP13.83
TPSA209.60 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.61
LogP ≤ 513.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide (CID 146613250) is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide is COc1ccc(CN=S(=O)(NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)CCC(C)c2cc(F)cc(C(C)C)c2CC(=O)N=S(=O)(NC(=O)Cc2c(C(C)C)cc(F)cc2C(C)C)c2ncc(C(C)(C)O)s2)c2ncc(C(C)(C)O)s2)cc1.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide?
The InChIKey is JNBXHOZUZKDFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H79F3N6O8S4/c1-34(2)45-22-41(63)23-46(35(3)4)51(45)28-57(73)70-83(78,60-67-33-55(81-60)62(13,14)76)71-58(74)30-53-48(37(7)8)25-43(65)27-50(53)39(10)17-16-38(9)49-26-42(64)24-47(36(5)6)52(49)29-56(72)69-82(77,59-66-32-54(80-59)61(11,12)75)68-31-40-18-20-44(79-15)21-19-40/h18-27,32-39,75-76H,16-17,28-31H2,1-15H3,(H,68,69,72,77)(H,70,71,73,74,78).
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide?
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide has a molecular weight of 1221.61 g/mol, XLogP of 13.83, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[N-[2-[4-fluoro-2-[5-[5-fluoro-2-[2-[[S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-N-[(4-methoxyphenyl)methyl]sulfonimidoyl]amino]-2-oxoethyl]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]acetyl]-S-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]sulfonimidoyl]acetamide is sourced from PubChem (CID 146613250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).