(4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

C64H79ClN10O16S4 — CID 162067569

About (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate

(4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 162067569) has the molecular formula C64H79ClN10O16S4 and a molecular weight of 1408.11 g/mol. Its IUPAC name is (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 162067569
• Molecular Formula: C64H79ClN10O16S4
• Molecular Weight: 1408.11 g/mol
• Exact Mass: 1406.42
• IUPAC Name: (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: CC(C)OC(=O)NC12CCC(c3ncc(-c4ccc(N)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2.CC(C)OC(=O)NC12CCC(c3ncc(-c4ccc(NC(=O)Oc5ccc([N+](=O)[O-])cc5)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H39N5O8S2.C25H36N4O4S2.C7H4ClNO4/c1-20(2)44-29(39)35-32-15-12-31(13-16-32,14-17-32)27-33-19-25(46-27)24-11-6-21(18-26(24)47(42,43)36-30(3,4)5)34-28(38)45-23-9-7-22(8-10-23)37(40)41;1-16(2)33-22(30)28-25-11-8-24(9-12-25,10-13-25)21-27-15-19(34-21)18-7-6-17(26)14-20(18)35(31,32)29-23(3,4)5;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h6-11,18-20,36H,12-17H2,1-5H3,(H,34,38)(H,35,39);6-7,14-16,29H,8-13,26H2,1-5H3,(H,28,30);1-4H
• InChIKey: ZXVHFHGKDQBTBZ-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 371.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1408.11
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 162067569) is (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is CC(C)OC(=O)NC12CCC(c3ncc(-c4ccc(N)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2.CC(C)OC(=O)NC12CCC(c3ncc(-c4ccc(NC(=O)Oc5ccc([N+](=O)[O-])cc5)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is ZXVHFHGKDQBTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O8S2.C25H36N4O4S2.C7H4ClNO4/c1-20(2)44-29(39)35-32-15-12-31(13-16-32,14-17-32)27-33-19-25(46-27)24-11-6-21(18-26(24)47(42,43)36-30(3,4)5)34-28(38)45-23-9-7-22(8-10-23)37(40)41;1-16(2)33-22(30)28-25-11-8-24(9-12-25,10-13-25)21-27-15-19(34-21)18-7-6-17(26)14-20(18)35(31,32)29-23(3,4)5;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h6-11,18-20,36H,12-17H2,1-5H3,(H,34,38)(H,35,39);6-7,14-16,29H,8-13,26H2,1-5H3,(H,28,30);1-4H.

What are the key properties of (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate?

(4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 1408.11 g/mol, XLogP of 14.17, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) carbonochloridate;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 162067569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).