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

C35H44N6O5S — CID 22471785

IUPACN-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide
SMILESNc1ccc(C(O)CNCC2CCc3cc(NS(=O)(=O)c4ccc(-n5cc(CCCC6CCCCC6)[nH]c5=O)cc4)ccc3O2)cn1
InChIInChI=1S/C35H44N6O5S/c36-34-18-10-26(20-38-34)32(42)22-37-21-30-14-9-25-19-27(11-17-33(25)46-30)40-47(44,45)31-15-12-29(13-16-31)41-23-28(39-35(41)43)8-4-7-24-5-2-1-3-6-24/h10-13,15-20,23-24,30,32,37,40,42H,1-9,14,21-22H2,(H2,36,38)(H,39,43)
InChIKeyOSNHVKHWEVWSGU-UHFFFAOYSA-N
MW660.84 g/mol
LogP4.86
Rot. Bonds13

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

N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide (PubChem CID 22471785) has the molecular formula C35H44N6O5S and a molecular weight of 660.84 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-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide
PubChem CID22471785
Molecular FormulaC35H44N6O5S
Molecular Weight660.84 g/mol
Exact Mass660.31
IUPAC NameN-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide
SMILESNc1ccc(C(O)CNCC2CCc3cc(NS(=O)(=O)c4ccc(-n5cc(CCCC6CCCCC6)[nH]c5=O)cc4)ccc3O2)cn1
InChIInChI=1S/C35H44N6O5S/c36-34-18-10-26(20-38-34)32(42)22-37-21-30-14-9-25-19-27(11-17-33(25)46-30)40-47(44,45)31-15-12-29(13-16-31)41-23-28(39-35(41)43)8-4-7-24-5-2-1-3-6-24/h10-13,15-20,23-24,30,32,37,40,42H,1-9,14,21-22H2,(H2,36,38)(H,39,43)
InChIKeyOSNHVKHWEVWSGU-UHFFFAOYSA-N
XLogP4.86
TPSA164.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.84
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide with MolForge

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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-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-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-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide (CID 22471785) is N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-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-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-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-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide is Nc1ccc(C(O)CNCC2CCc3cc(NS(=O)(=O)c4ccc(-n5cc(CCCC6CCCCC6)[nH]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-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide?
The InChIKey is OSNHVKHWEVWSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O5S/c36-34-18-10-26(20-38-34)32(42)22-37-21-30-14-9-25-19-27(11-17-33(25)46-30)40-47(44,45)31-15-12-29(13-16-31)41-23-28(39-35(41)43)8-4-7-24-5-2-1-3-6-24/h10-13,15-20,23-24,30,32,37,40,42H,1-9,14,21-22H2,(H2,36,38)(H,39,43).
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-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide?
N-[2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-4-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide has a molecular weight of 660.84 g/mol, XLogP of 4.86, 13 rotatable bonds, 5 hydrogen bond donors, and 9 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-[5-(3-cyclohexylpropyl)-2-oxo-1H-imidazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22471785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).