3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea

C24H30N6O4S — CID 19420564

IUPAC3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3ccc(N)nc3)cc2)cc1
InChIInChI=1S/C24H30N6O4S/c1-30(2)24(32)28-19-8-10-21(11-9-19)35(33,34)29-20-6-3-17(4-7-20)13-14-26-16-22(31)18-5-12-23(25)27-15-18/h3-12,15,22,26,29,31H,13-14,16H2,1-2H3,(H2,25,27)(H,28,32)
InChIKeyDFNGFYUYIOJVPX-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.42
Rot. Bonds10

About 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea

3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea (PubChem CID 19420564) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea
PubChem CID19420564
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3ccc(N)nc3)cc2)cc1
InChIInChI=1S/C24H30N6O4S/c1-30(2)24(32)28-19-8-10-21(11-9-19)35(33,34)29-20-6-3-17(4-7-20)13-14-26-16-22(31)18-5-12-23(25)27-15-18/h3-12,15,22,26,29,31H,13-14,16H2,1-2H3,(H2,25,27)(H,28,32)
InChIKeyDFNGFYUYIOJVPX-UHFFFAOYSA-N
XLogP2.42
TPSA149.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea
CID 67691654
N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide
CID 174376522
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-4-methylbenzenesulfonamide
CID 169370345
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 100970830
4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420608
2-amino-5-[4-[2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzamide;dihydrochloride
CID 87968107
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 19351495
5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide
CID 100970817
4-[2-(cyclopentylmethyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
CID 12017015
N-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 67419833

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea (CID 19420564) is 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3ccc(N)nc3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea?
The InChIKey is DFNGFYUYIOJVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-30(2)24(32)28-19-8-10-21(11-9-19)35(33,34)29-20-6-3-17(4-7-20)13-14-26-16-22(31)18-5-12-23(25)27-15-18/h3-12,15,22,26,29,31H,13-14,16H2,1-2H3,(H2,25,27)(H,28,32).
What are the key properties of 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea?
3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea has a molecular weight of 498.61 g/mol, XLogP of 2.42, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 19420564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).