3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide

C36H41F3N14O4S3 — CID 130238577

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide
SMILESNCC[C@H]1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1n1nnc(-c2c(-c3cccc4sc(N)nc34)ccc(CC3CCNCC3)c2S(N)(=O)=O)n1
InChIInChI=1S/C36H41F3N14O4S3/c37-36(38,39)25-9-8-22(28(32(25)60(43,56)57)33-46-50-51-47-33)20-5-4-19(10-13-40)26(17-20)53-49-34(48-52-53)29-23(24-2-1-3-27-30(24)45-35(41)58-27)7-6-21(31(29)59(42,54)55)16-18-11-14-44-15-12-18/h1-3,6-9,18-20,26,44H,4-5,10-17,40H2,(H2,41,45)(H2,42,54,55)(H2,43,56,57)(H,46,47,50,51)/t19-,20?,26?/m1/s1
InChIKeyLCCHWUZZUCJIDA-GEUIHZRBSA-N
MW887.01 g/mol
LogP3.71
Rot. Bonds11

About 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide

3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide (PubChem CID 130238577) has the molecular formula C36H41F3N14O4S3 and a molecular weight of 887.01 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide
PubChem CID130238577
Molecular FormulaC36H41F3N14O4S3
Molecular Weight887.01 g/mol
Exact Mass886.25
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide
SMILESNCC[C@H]1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1n1nnc(-c2c(-c3cccc4sc(N)nc34)ccc(CC3CCNCC3)c2S(N)(=O)=O)n1
InChIInChI=1S/C36H41F3N14O4S3/c37-36(38,39)25-9-8-22(28(32(25)60(43,56)57)33-46-50-51-47-33)20-5-4-19(10-13-40)26(17-20)53-49-34(48-52-53)29-23(24-2-1-3-27-30(24)45-35(41)58-27)7-6-21(31(29)59(42,54)55)16-18-11-14-44-15-12-18/h1-3,6-9,18-20,26,44H,4-5,10-17,40H2,(H2,41,45)(H2,42,54,55)(H2,43,56,57)(H,46,47,50,51)/t19-,20?,26?/m1/s1
InChIKeyLCCHWUZZUCJIDA-GEUIHZRBSA-N
XLogP3.71
TPSA295.34 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.01
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide (CID 130238577) is 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide is NCC[C@H]1CCC(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1n1nnc(-c2c(-c3cccc4sc(N)nc34)ccc(CC3CCNCC3)c2S(N)(=O)=O)n1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide?
The InChIKey is LCCHWUZZUCJIDA-GEUIHZRBSA-N. The full InChI is InChI=1S/C36H41F3N14O4S3/c37-36(38,39)25-9-8-22(28(32(25)60(43,56)57)33-46-50-51-47-33)20-5-4-19(10-13-40)26(17-20)53-49-34(48-52-53)29-23(24-2-1-3-27-30(24)45-35(41)58-27)7-6-21(31(29)59(42,54)55)16-18-11-14-44-15-12-18/h1-3,6-9,18-20,26,44H,4-5,10-17,40H2,(H2,41,45)(H2,42,54,55)(H2,43,56,57)(H,46,47,50,51)/t19-,20?,26?/m1/s1.
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide has a molecular weight of 887.01 g/mol, XLogP of 3.71, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-2-[2-[(2R)-2-(2-aminoethyl)-5-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]tetrazol-5-yl]-6-(piperidin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 130238577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).