tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate

C29H29BrN4O4S — CID 139944000

About tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate (PubChem CID 139944000) has the molecular formula C29H29BrN4O4S and a molecular weight of 609.55 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate
• PubChem CID: 139944000
• Molecular Formula: C29H29BrN4O4S
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.11
• IUPAC Name: tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Br)cc3)cc2)cn1
• InChI: InChI=1S/C29H29BrN4O4S/c1-29(2,3)38-28(35)33-27-15-10-24(18-32-27)23-8-6-21(7-9-23)19-34(20-22-5-4-16-31-17-22)39(36,37)26-13-11-25(30)12-14-26/h4-18H,19-20H2,1-3H3,(H,32,33,35)
• InChIKey: SCUCOGOMOVOXJX-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate (CID 139944000) is tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Br)cc3)cc2)cn1.

What is the InChIKey of tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate?

The InChIKey is SCUCOGOMOVOXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN4O4S/c1-29(2,3)38-28(35)33-27-15-10-24(18-32-27)23-8-6-21(7-9-23)19-34(20-22-5-4-16-31-17-22)39(36,37)26-13-11-25(30)12-14-26/h4-18H,19-20H2,1-3H3,(H,32,33,35).

What are the key properties of tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate?

tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate has a molecular weight of 609.55 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 139944000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).