1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea

C21H30N4O4S — CID 89004093

IUPAC1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea
SMILESCS(=O)(=O)N(CCCCCCNC(=O)NCc1cccnc1)OCc1ccccc1
InChIInChI=1S/C21H30N4O4S/c1-30(27,28)25(29-18-19-10-5-4-6-11-19)15-8-3-2-7-14-23-21(26)24-17-20-12-9-13-22-16-20/h4-6,9-13,16H,2-3,7-8,14-15,17-18H2,1H3,(H2,23,24,26)
InChIKeyFOOYCUQCUKSDKQ-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.83
Rot. Bonds13

About 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea

1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 89004093) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID89004093
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea
SMILESCS(=O)(=O)N(CCCCCCNC(=O)NCc1cccnc1)OCc1ccccc1
InChIInChI=1S/C21H30N4O4S/c1-30(27,28)25(29-18-19-10-5-4-6-11-19)15-8-3-2-7-14-23-21(26)24-17-20-12-9-13-22-16-20/h4-6,9-13,16H,2-3,7-8,14-15,17-18H2,1H3,(H2,23,24,26)
InChIKeyFOOYCUQCUKSDKQ-UHFFFAOYSA-N
XLogP2.83
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1-[(Z)-heptadec-8-enyl]-3-(pyridin-3-ylmethyl)urea
CID 71770552
1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea
CID 95337146
1-(pyridin-3-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974281
1-(3-cyclopentylpropyl)-3-(pyridin-3-ylmethyl)urea
CID 86992722
(E)-N-[6-[methyl(phenylmethoxy)sulfamoyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 46235692
1-(3-morpholin-4-ylpropyl)-3-(pyridin-3-ylmethyl)urea
CID 127566290
2-cyano-1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-1-pyridin-4-ylguanidine
CID 89051827
3-[3-methoxypropyl(methylsulfonyl)amino]-N-(pyridin-3-ylmethyl)propanamide
CID 113137826
1-benzyl-1-propan-2-yl-3-(pyridin-3-ylmethyl)urea
CID 110706279
2-phenylmethoxy-N-(pyridin-3-ylmethyl)propanamide
CID 42959352
2-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 4670957

Frequently Asked Questions

What is the IUPAC name of 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea (CID 89004093) is 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea is CS(=O)(=O)N(CCCCCCNC(=O)NCc1cccnc1)OCc1ccccc1.
What is the InChIKey of 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is FOOYCUQCUKSDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-30(27,28)25(29-18-19-10-5-4-6-11-19)15-8-3-2-7-14-23-21(26)24-17-20-12-9-13-22-16-20/h4-6,9-13,16H,2-3,7-8,14-15,17-18H2,1H3,(H2,23,24,26).
What are the key properties of 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea?
1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 434.56 g/mol, XLogP of 2.83, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[methylsulfonyl(phenylmethoxy)amino]hexyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 89004093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).