5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C40H45Cl2F2N9O4S4 — CID 134459040

IUPAC5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@@H]1Cc2ccc(N3CCN([C@H]4CCCC[C@@H]4Nc4cc(F)c(S(=O)(=O)Nc5nccs5)cc4Cl)CC3)cc2C[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C40H45Cl2F2N9O4S4/c1-51(2)36-19-24-7-8-26(17-25(24)18-34(36)48-33-23-30(44)38(21-28(33)42)61(56,57)50-40-46-10-16-59-40)52-11-13-53(14-12-52)35-6-4-3-5-31(35)47-32-22-29(43)37(20-27(32)41)60(54,55)49-39-45-9-15-58-39/h7-10,15-17,20-23,31,34-36,47-48H,3-6,11-14,18-19H2,1-2H3,(H,45,49)(H,46,50)/t31-,34+,35-,36+/m0/s1
InChIKeyWRFANANXYZDCLK-NRTZDQBCSA-N
MW953.03 g/mol
LogP7.84
Rot. Bonds13

About 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134459040) has the molecular formula C40H45Cl2F2N9O4S4 and a molecular weight of 953.03 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134459040
Molecular FormulaC40H45Cl2F2N9O4S4
Molecular Weight953.03 g/mol
Exact Mass951.18
IUPAC Name5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@@H]1Cc2ccc(N3CCN([C@H]4CCCC[C@@H]4Nc4cc(F)c(S(=O)(=O)Nc5nccs5)cc4Cl)CC3)cc2C[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C40H45Cl2F2N9O4S4/c1-51(2)36-19-24-7-8-26(17-25(24)18-34(36)48-33-23-30(44)38(21-28(33)42)61(56,57)50-40-46-10-16-59-40)52-11-13-53(14-12-52)35-6-4-3-5-31(35)47-32-22-29(43)37(20-27(32)41)60(54,55)49-39-45-9-15-58-39/h7-10,15-17,20-23,31,34-36,47-48H,3-6,11-14,18-19H2,1-2H3,(H,45,49)(H,46,50)/t31-,34+,35-,36+/m0/s1
InChIKeyWRFANANXYZDCLK-NRTZDQBCSA-N
XLogP7.84
TPSA151.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.03
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134459040) is 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@@H]1Cc2ccc(N3CCN([C@H]4CCCC[C@@H]4Nc4cc(F)c(S(=O)(=O)Nc5nccs5)cc4Cl)CC3)cc2C[C@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WRFANANXYZDCLK-NRTZDQBCSA-N. The full InChI is InChI=1S/C40H45Cl2F2N9O4S4/c1-51(2)36-19-24-7-8-26(17-25(24)18-34(36)48-33-23-30(44)38(21-28(33)42)61(56,57)50-40-46-10-16-59-40)52-11-13-53(14-12-52)35-6-4-3-5-31(35)47-32-22-29(43)37(20-27(32)41)60(54,55)49-39-45-9-15-58-39/h7-10,15-17,20-23,31,34-36,47-48H,3-6,11-14,18-19H2,1-2H3,(H,45,49)(H,46,50)/t31-,34+,35-,36+/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 953.03 g/mol, XLogP of 7.84, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S)-2-[4-[(6R,7R)-7-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]-6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]piperazin-1-yl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134459040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).