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

C27H29N5O4S — CID 163707940

IUPACN-(1,2-dihydropyrimidin-2-yl)-4-[(2S)-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
SMILESO=S(=O)(NC1N=CC=CN1)c1ccc(-c2ccc3c(c2)CC[C@@H](CNCC(O)c2cccnc2)O3)cc1
InChIInChI=1S/C27H29N5O4S/c33-25(22-3-1-12-28-16-22)18-29-17-23-8-4-21-15-20(7-11-26(21)36-23)19-5-9-24(10-6-19)37(34,35)32-27-30-13-2-14-31-27/h1-3,5-7,9-16,23,25,27,29-30,32-33H,4,8,17-18H2/t23-,25?,27?/m0/s1
InChIKeyKGRSBXAIVOHMFK-YUGHYIBKSA-N
MW519.63 g/mol
LogP2.52
Rot. Bonds9

About 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

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 (PubChem CID 163707940) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(1,2-dihydropyrimidin-2-yl)-4-[(2S)-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
PubChem CID163707940
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC NameN-(1,2-dihydropyrimidin-2-yl)-4-[(2S)-2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
SMILESO=S(=O)(NC1N=CC=CN1)c1ccc(-c2ccc3c(c2)CC[C@@H](CNCC(O)c2cccnc2)O3)cc1
InChIInChI=1S/C27H29N5O4S/c33-25(22-3-1-12-28-16-22)18-29-17-23-8-4-21-15-20(7-11-26(21)36-23)19-5-9-24(10-6-19)37(34,35)32-27-30-13-2-14-31-27/h1-3,5-7,9-16,23,25,27,29-30,32-33H,4,8,17-18H2/t23-,25?,27?/m0/s1
InChIKeyKGRSBXAIVOHMFK-YUGHYIBKSA-N
XLogP2.52
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103
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
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
(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-[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
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
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
N-[6-[(2R)-2-[[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-3-pyridinyl]benzamide
CID 59118115
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(NC1N=CC=CN1)c1ccc(-c2ccc3c(c2)CC[C@@H](CNCC(O)c2cccnc2)O3)cc1.
What is the InChIKey of 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?
The InChIKey is KGRSBXAIVOHMFK-YUGHYIBKSA-N. The full InChI is InChI=1S/C27H29N5O4S/c33-25(22-3-1-12-28-16-22)18-29-17-23-8-4-21-15-20(7-11-26(21)36-23)19-5-9-24(10-6-19)37(34,35)32-27-30-13-2-14-31-27/h1-3,5-7,9-16,23,25,27,29-30,32-33H,4,8,17-18H2/t23-,25?,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 519.63 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163707940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).