1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea

C21H29FN6O3S — CID 86766413

IUPAC1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)c(N2CCC(C)CC2)n1
InChIInChI=1S/C21H29FN6O3S/c1-14-7-9-28(10-8-14)20-17(4-3-15(2)26-20)12-24-21(29)27-18-6-5-16(19(22)11-18)13-25-32(23,30)31/h3-6,11,14,25H,7-10,12-13H2,1-2H3,(H2,23,30,31)(H2,24,27,29)
InChIKeyXFFRGHGSUNXKDD-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.38
Rot. Bonds7

About 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea

1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 86766413) has the molecular formula C21H29FN6O3S and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
PubChem CID86766413
Molecular FormulaC21H29FN6O3S
Molecular Weight464.57 g/mol
Exact Mass464.20
IUPAC Name1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)c(N2CCC(C)CC2)n1
InChIInChI=1S/C21H29FN6O3S/c1-14-7-9-28(10-8-14)20-17(4-3-15(2)26-20)12-24-21(29)27-18-6-5-16(19(22)11-18)13-25-32(23,30)31/h3-6,11,14,25H,7-10,12-13H2,1-2H3,(H2,23,30,31)(H2,24,27,29)
InChIKeyXFFRGHGSUNXKDD-UHFFFAOYSA-N
XLogP2.38
TPSA129.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea (CID 86766413) is 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea is Cc1ccc(CNC(=O)Nc2ccc(CNS(N)(=O)=O)c(F)c2)c(N2CCC(C)CC2)n1.
What is the InChIKey of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is XFFRGHGSUNXKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O3S/c1-14-7-9-28(10-8-14)20-17(4-3-15(2)26-20)12-24-21(29)27-18-6-5-16(19(22)11-18)13-25-32(23,30)31/h3-6,11,14,25H,7-10,12-13H2,1-2H3,(H2,23,30,31)(H2,24,27,29).
What are the key properties of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea?
1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 464.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-[[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 86766413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).