tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

C31H39N3O6S — CID 20798328

About tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (PubChem CID 20798328) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
• PubChem CID: 20798328
• Molecular Formula: C31H39N3O6S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
• SMILES: CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(CN(CC(O)c2cccnc2)C(=O)OC(C)(C)C)O3)cc1
• InChI: InChI=1S/C31H39N3O6S/c1-21(2)22-8-11-25(12-9-22)33-41(37,38)27-14-15-29-23(17-27)10-13-26(39-29)19-34(30(36)40-31(3,4)5)20-28(35)24-7-6-16-32-18-24/h6-9,11-12,14-18,21,26,28,33,35H,10,13,19-20H2,1-5H3
• InChIKey: GMICGZGRWFMUFQ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 118.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (CID 20798328) is tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is CC(C)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(CN(CC(O)c2cccnc2)C(=O)OC(C)(C)C)O3)cc1.

What is the InChIKey of tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?

The InChIKey is GMICGZGRWFMUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-21(2)22-8-11-25(12-9-22)33-41(37,38)27-14-15-29-23(17-27)10-13-26(39-29)19-34(30(36)40-31(3,4)5)20-28(35)24-7-6-16-32-18-24/h6-9,11-12,14-18,21,26,28,33,35H,10,13,19-20H2,1-5H3.

What are the key properties of tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?

tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate has a molecular weight of 581.74 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is sourced from PubChem (CID 20798328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).