N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide

C30H28N4O4S — CID 59118197

IUPACN-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CC[C@H](CNC[C@H](O)c3cccnc3)O4)cc2)cc1
InChIInChI=1S/C30H28N4O4S/c31-17-21-3-9-26(10-4-21)34-39(36,37)28-12-6-22(7-13-28)23-8-14-30-24(16-23)5-11-27(38-30)19-33-20-29(35)25-2-1-15-32-18-25/h1-4,6-10,12-16,18,27,29,33-35H,5,11,19-20H2/t27-,29+/m1/s1
InChIKeyGJZQYNMSLUDRQL-PXJZQJOASA-N
MW540.65 g/mol
LogP4.44
Rot. Bonds9

About N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide

N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (PubChem CID 59118197) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
PubChem CID59118197
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC NameN-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CC[C@H](CNC[C@H](O)c3cccnc3)O4)cc2)cc1
InChIInChI=1S/C30H28N4O4S/c31-17-21-3-9-26(10-4-21)34-39(36,37)28-12-6-22(7-13-28)23-8-14-30-24(16-23)5-11-27(38-30)19-33-20-29(35)25-2-1-15-32-18-25/h1-4,6-10,12-16,18,27,29,33-35H,5,11,19-20H2/t27-,29+/m1/s1
InChIKeyGJZQYNMSLUDRQL-PXJZQJOASA-N
XLogP4.44
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide with MolForge

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Related Compounds

N-(4-cyanophenyl)-5-[2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-methoxybenzenesulfonamide
CID 59118187
N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 20815748
N-(2-cyano-4-nitrophenyl)-3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 20815739
2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103
(2R)-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87711513
(2R)-2-[[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87711514
N-(1,2-dihydropyrimidin-2-yl)-4-[(2S)-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 163707940
N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide
CID 22351373
1-(4-fluorophenyl)-3-[3-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonylurea
CID 59118184
N-[4-[5-(2-cyclobutylethyl)-2-oxo-1H-imidazol-3-yl]phenyl]-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 54331686
2-[[6-(5-amino-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 20815636
4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(4-methylphenyl)benzoic acid
CID 10278315

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The IUPAC name of N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide (CID 59118197) is N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is N#Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CC[C@H](CNC[C@H](O)c3cccnc3)O4)cc2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
The InChIKey is GJZQYNMSLUDRQL-PXJZQJOASA-N. The full InChI is InChI=1S/C30H28N4O4S/c31-17-21-3-9-26(10-4-21)34-39(36,37)28-12-6-22(7-13-28)23-8-14-30-24(16-23)5-11-27(38-30)19-33-20-29(35)25-2-1-15-32-18-25/h1-4,6-10,12-16,18,27,29,33-35H,5,11,19-20H2/t27-,29+/m1/s1.
What are the key properties of N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide?
N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide has a molecular weight of 540.65 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 59118197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).