tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate

C26H34BrN3O4S2 — CID 59988277

About tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate (PubChem CID 59988277) has the molecular formula C26H34BrN3O4S2 and a molecular weight of 596.61 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate
• PubChem CID: 59988277
• Molecular Formula: C26H34BrN3O4S2
• Molecular Weight: 596.61 g/mol
• Exact Mass: 595.12
• IUPAC Name: tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate
• SMILES: CN(CCCc1ccc(CNC(=O)OC(C)(C)C)cc1)CCNS(=O)(=O)c1sc2ccccc2c1Br
• InChI: InChI=1S/C26H34BrN3O4S2/c1-26(2,3)34-25(31)28-18-20-13-11-19(12-14-20)8-7-16-30(4)17-15-29-36(32,33)24-23(27)21-9-5-6-10-22(21)35-24/h5-6,9-14,29H,7-8,15-18H2,1-4H3,(H,28,31)
• InChIKey: MOWMIZCASRIOFZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate (CID 59988277) is tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate is CN(CCCc1ccc(CNC(=O)OC(C)(C)C)cc1)CCNS(=O)(=O)c1sc2ccccc2c1Br.

What is the InChIKey of tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate?

The InChIKey is MOWMIZCASRIOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O4S2/c1-26(2,3)34-25(31)28-18-20-13-11-19(12-14-20)8-7-16-30(4)17-15-29-36(32,33)24-23(27)21-9-5-6-10-22(21)35-24/h5-6,9-14,29H,7-8,15-18H2,1-4H3,(H,28,31).

What are the key properties of tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate has a molecular weight of 596.61 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59988277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).