propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane

C32H39N5O5S3 — CID 157355184

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane (PubChem CID 157355184) has the molecular formula C32H39N5O5S3 and a molecular weight of 669.90 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane
• PubChem CID: 157355184
• Molecular Formula: C32H39N5O5S3
• Molecular Weight: 669.90 g/mol
• Exact Mass: 669.21
• IUPAC Name: propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane
• SMILES: CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)N[C@@H](C)c4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.S
• InChI: InChI=1S/C32H37N5O5S2.H2S/c1-20(2)42-31(39)36-24-14-12-23(13-15-24)29-33-19-27(43-29)26-17-16-25(18-28(26)44(40,41)37-32(4,5)6)35-30(38)34-21(3)22-10-8-7-9-11-22;/h7-21,37H,1-6H3,(H,36,39)(H2,34,35,38);1H2/t21-;/m0./s1
• InChIKey: BHZOZNXLSDDOQI-BOXHHOBZSA-N
• XLogP: 7.51
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.90
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane?

The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane (CID 157355184) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane.

What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane?

The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(NC(=O)N[C@@H](C)c4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.S.

What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane?

The InChIKey is BHZOZNXLSDDOQI-BOXHHOBZSA-N. The full InChI is InChI=1S/C32H37N5O5S2.H2S/c1-20(2)42-31(39)36-24-14-12-23(13-15-24)29-33-19-27(43-29)26-17-16-25(18-28(26)44(40,41)37-32(4,5)6)35-30(38)34-21(3)22-10-8-7-9-11-22;/h7-21,37H,1-6H3,(H,36,39)(H2,34,35,38);1H2/t21-;/m0./s1.

What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane?

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane has a molecular weight of 669.90 g/mol, XLogP of 7.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate;sulfane is sourced from PubChem (CID 157355184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).