1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea

C19H29FN4O4S — CID 44553624

IUPAC1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea
SMILESO=C(NOC1CCN(S(=O)(=O)N2CCCCCCC2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C19H29FN4O4S/c20-16-6-8-17(9-7-16)21-19(25)22-28-18-10-14-24(15-11-18)29(26,27)23-12-4-2-1-3-5-13-23/h6-9,18H,1-5,10-15H2,(H2,21,22,25)
InChIKeyFVXSYJALXZTARV-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.85
Rot. Bonds5

About 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea

1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea (PubChem CID 44553624) has the molecular formula C19H29FN4O4S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea
PubChem CID44553624
Molecular FormulaC19H29FN4O4S
Molecular Weight428.53 g/mol
Exact Mass428.19
IUPAC Name1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea
SMILESO=C(NOC1CCN(S(=O)(=O)N2CCCCCCC2)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C19H29FN4O4S/c20-16-6-8-17(9-7-16)21-19(25)22-28-18-10-14-24(15-11-18)29(26,27)23-12-4-2-1-3-5-13-23/h6-9,18H,1-5,10-15H2,(H2,21,22,25)
InChIKeyFVXSYJALXZTARV-UHFFFAOYSA-N
XLogP2.85
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)carbamoylamino]oxypiperidine-1-carboxylate
CID 86652735
1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275451
1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
CID 87275446
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223995
1-cyclopentyloxy-3-(4-methoxyphenyl)urea
CID 112551748
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 18169368
1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275486
(3S)-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7333045
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 95302516
1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235347
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea (CID 44553624) is 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea is O=C(NOC1CCN(S(=O)(=O)N2CCCCCCC2)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea?
The InChIKey is FVXSYJALXZTARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O4S/c20-16-6-8-17(9-7-16)21-19(25)22-28-18-10-14-24(15-11-18)29(26,27)23-12-4-2-1-3-5-13-23/h6-9,18H,1-5,10-15H2,(H2,21,22,25).
What are the key properties of 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea?
1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea has a molecular weight of 428.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea is sourced from PubChem (CID 44553624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).