N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide

C32H40N8O5S — CID 22471749

About N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide

N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide (PubChem CID 22471749) has the molecular formula C32H40N8O5S and a molecular weight of 648.79 g/mol. Its IUPAC name is N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide
• PubChem CID: 22471749
• Molecular Formula: C32H40N8O5S
• Molecular Weight: 648.79 g/mol
• Exact Mass: 648.28
• IUPAC Name: N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide
• SMILES: Nc1ccc(C(O)CNCC2CCc3cc(NS(=O)(=O)c4ccc(-n5nnn(CCCC6CCCC6)c5=O)cc4)ccc3O2)cn1
• InChI: InChI=1S/C32H40N8O5S/c33-31-16-8-24(19-35-31)29(41)21-34-20-27-12-7-23-18-25(9-15-30(23)45-27)36-46(43,44)28-13-10-26(11-14-28)40-32(42)39(37-38-40)17-3-6-22-4-1-2-5-22/h8-11,13-16,18-19,22,27,29,34,36,41H,1-7,12,17,20-21H2,(H2,33,35)
• InChIKey: RGIAUVNSOAEKRK-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 179.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.79
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide?

The IUPAC name of N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide (CID 22471749) is N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide.

What is the SMILES notation for N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide?

The canonical SMILES for N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide is Nc1ccc(C(O)CNCC2CCc3cc(NS(=O)(=O)c4ccc(-n5nnn(CCCC6CCCC6)c5=O)cc4)ccc3O2)cn1.

What is the InChIKey of N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide?

The InChIKey is RGIAUVNSOAEKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O5S/c33-31-16-8-24(19-35-31)29(41)21-34-20-27-12-7-23-18-25(9-15-30(23)45-27)36-46(43,44)28-13-10-26(11-14-28)40-32(42)39(37-38-40)17-3-6-22-4-1-2-5-22/h8-11,13-16,18-19,22,27,29,34,36,41H,1-7,12,17,20-21H2,(H2,33,35).

What are the key properties of N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide?

N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide has a molecular weight of 648.79 g/mol, XLogP of 3.19, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22471749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).