1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C19H21ClFN3O3S — CID 140619044

IUPAC1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)C2CCC(Cl)CC2F)cc1
InChIInChI=1S/C19H21ClFN3O3S/c20-14-3-8-18(17(21)10-14)28(26,27)16-6-4-15(5-7-16)24-19(25)23-12-13-2-1-9-22-11-13/h1-2,4-7,9,11,14,17-18H,3,8,10,12H2,(H2,23,24,25)
InChIKeyDCLMWKVGRUXHIA-UHFFFAOYSA-N
MW425.91 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 140619044) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID140619044
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC Name1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)C2CCC(Cl)CC2F)cc1
InChIInChI=1S/C19H21ClFN3O3S/c20-14-3-8-18(17(21)10-14)28(26,27)16-6-4-15(5-7-16)24-19(25)23-12-13-2-1-9-22-11-13/h1-2,4-7,9,11,14,17-18H,3,8,10,12H2,(H2,23,24,25)
InChIKeyDCLMWKVGRUXHIA-UHFFFAOYSA-N
XLogP3.67
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 140619044) is 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)C2CCC(Cl)CC2F)cc1.
What is the InChIKey of 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DCLMWKVGRUXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c20-14-3-8-18(17(21)10-14)28(26,27)16-6-4-15(5-7-16)24-19(25)23-12-13-2-1-9-22-11-13/h1-2,4-7,9,11,14,17-18H,3,8,10,12H2,(H2,23,24,25).
What are the key properties of 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 425.91 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluorocyclohexyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 140619044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).