tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate

C41H54ClN7O14S4 — CID 157141307

IUPACtert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)Cl.C[C@@H](CCc1ccc2c(C#N)nccc2c1)COS(C)(=O)=O.C[C@H](COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O7S2.C16H18N2O3S.C5H10ClNO4S/c1-14(13-30-32(5,26)27)12-24(33(28,29)23-19(25)31-20(2,3)4)16-6-7-17-15(10-16)8-9-22-18(17)11-21;1-12(11-21-22(2,19)20)3-4-13-5-6-15-14(9-13)7-8-18-16(15)10-17;1-5(2,3)11-4(8)7-12(6,9)10/h6-10,14H,12-13H2,1-5H3,(H,23,25);5-9,12H,3-4,11H2,1-2H3;1-3H3,(H,7,8)/t14-;12-;/m00./s1
InChIKeyAKFJSSAVBHGXFG-JZGLDBNLSA-N
MW1032.64 g/mol
LogP5.94
Rot. Bonds15

About tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate

tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate (PubChem CID 157141307) has the molecular formula C41H54ClN7O14S4 and a molecular weight of 1032.64 g/mol. Its IUPAC name is tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate.

Molecular Properties

Compound Nametert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
PubChem CID157141307
Molecular FormulaC41H54ClN7O14S4
Molecular Weight1032.64 g/mol
Exact Mass1031.23
IUPAC Nametert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)Cl.C[C@@H](CCc1ccc2c(C#N)nccc2c1)COS(C)(=O)=O.C[C@H](COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O7S2.C16H18N2O3S.C5H10ClNO4S/c1-14(13-30-32(5,26)27)12-24(33(28,29)23-19(25)31-20(2,3)4)16-6-7-17-15(10-16)8-9-22-18(17)11-21;1-12(11-21-22(2,19)20)3-4-13-5-6-15-14(9-13)7-8-18-16(15)10-17;1-5(2,3)11-4(8)7-12(6,9)10/h6-10,14H,12-13H2,1-5H3,(H,23,25);5-9,12H,3-4,11H2,1-2H3;1-3H3,(H,7,8)/t14-;12-;/m00./s1
InChIKeyAKFJSSAVBHGXFG-JZGLDBNLSA-N
XLogP5.94
TPSA308.28 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.64
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?
The IUPAC name of tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate (CID 157141307) is tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate.
What is the SMILES notation for tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?
The canonical SMILES for tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate is CC(C)(C)OC(=O)NS(=O)(=O)Cl.C[C@@H](CCc1ccc2c(C#N)nccc2c1)COS(C)(=O)=O.C[C@H](COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?
The InChIKey is AKFJSSAVBHGXFG-JZGLDBNLSA-N. The full InChI is InChI=1S/C20H26N4O7S2.C16H18N2O3S.C5H10ClNO4S/c1-14(13-30-32(5,26)27)12-24(33(28,29)23-19(25)31-20(2,3)4)16-6-7-17-15(10-16)8-9-22-18(17)11-21;1-12(11-21-22(2,19)20)3-4-13-5-6-15-14(9-13)7-8-18-16(15)10-17;1-5(2,3)11-4(8)7-12(6,9)10/h6-10,14H,12-13H2,1-5H3,(H,23,25);5-9,12H,3-4,11H2,1-2H3;1-3H3,(H,7,8)/t14-;12-;/m00./s1.
What are the key properties of tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?
tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate has a molecular weight of 1032.64 g/mol, XLogP of 5.94, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate is sourced from PubChem (CID 157141307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).