[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid

C20H15ClF2N2O4S — CID 18757071

IUPAC[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H15ClF2N2O4S/c21-13-2-5-15(6-3-13)30(28,29)19(16-9-14(22)4-7-17(16)23)18-8-1-12(10-24-18)11-25-20(26)27/h1-10,19,25H,11H2,(H,26,27)
InChIKeyLAOUKYUKVXQNRZ-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.34
Rot. Bonds6

About [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid

[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid (PubChem CID 18757071) has the molecular formula C20H15ClF2N2O4S and a molecular weight of 452.87 g/mol. Its IUPAC name is [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid
PubChem CID18757071
Molecular FormulaC20H15ClF2N2O4S
Molecular Weight452.87 g/mol
Exact Mass452.04
IUPAC Name[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C20H15ClF2N2O4S/c21-13-2-5-15(6-3-13)30(28,29)19(16-9-14(22)4-7-17(16)23)18-8-1-12(10-24-18)11-25-20(26)27/h1-10,19,25H,11H2,(H,26,27)
InChIKeyLAOUKYUKVXQNRZ-UHFFFAOYSA-N
XLogP4.34
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid (CID 18757071) is [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid is O=C(O)NCc1ccc(C(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid?
The InChIKey is LAOUKYUKVXQNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O4S/c21-13-2-5-15(6-3-13)30(28,29)19(16-9-14(22)4-7-17(16)23)18-8-1-12(10-24-18)11-25-20(26)27/h1-10,19,25H,11H2,(H,26,27).
What are the key properties of [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid?
[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid has a molecular weight of 452.87 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 18757071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).