N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide

C37H41N5O5S2 — CID 160598194

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide (PubChem CID 160598194) has the molecular formula C37H41N5O5S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide
• PubChem CID: 160598194
• Molecular Formula: C37H41N5O5S2
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.25
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(-c3ccc4nc(Cc5cccc(N=S(C)(C)=O)c5)ncc4c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C37H41N5O5S2/c1-23-12-13-26(36(43)40-32-20-28(37(2,3)4)21-33(35(32)47-5)42-49(8,45)46)19-30(23)25-14-15-31-27(18-25)22-38-34(39-31)17-24-10-9-11-29(16-24)41-48(6,7)44/h9-16,18-22,42H,17H2,1-8H3,(H,40,43)
• InChIKey: RDXMSZKBDGYHOF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 139.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide (CID 160598194) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(-c3ccc4nc(Cc5cccc(N=S(C)(C)=O)c5)ncc4c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide?

The InChIKey is RDXMSZKBDGYHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5S2/c1-23-12-13-26(36(43)40-32-20-28(37(2,3)4)21-33(35(32)47-5)42-49(8,45)46)19-30(23)25-14-15-31-27(18-25)22-38-34(39-31)17-24-10-9-11-29(16-24)41-48(6,7)44/h9-16,18-22,42H,17H2,1-8H3,(H,40,43).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide has a molecular weight of 699.90 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]quinazolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 160598194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).