N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide

C21H36FN3O3S — CID 171784846

IUPACN-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(CC(C)(C)NC[C@H](O)c2cncc(F)c2)CC1
InChIInChI=1S/C21H36FN3O3S/c1-15(2)14-29(27,28)25-19-7-5-16(6-8-19)10-21(3,4)24-13-20(26)17-9-18(22)12-23-11-17/h9,11-12,15-16,19-20,24-26H,5-8,10,13-14H2,1-4H3/t16?,19?,20-/m0/s1
InChIKeyLPBVSFWZMGWMKW-GQOXECLESA-N
MW429.60 g/mol
LogP3.15
Rot. Bonds10

About N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide

N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide (PubChem CID 171784846) has the molecular formula C21H36FN3O3S and a molecular weight of 429.60 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide
PubChem CID171784846
Molecular FormulaC21H36FN3O3S
Molecular Weight429.60 g/mol
Exact Mass429.25
IUPAC NameN-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(CC(C)(C)NC[C@H](O)c2cncc(F)c2)CC1
InChIInChI=1S/C21H36FN3O3S/c1-15(2)14-29(27,28)25-19-7-5-16(6-8-19)10-21(3,4)24-13-20(26)17-9-18(22)12-23-11-17/h9,11-12,15-16,19-20,24-26H,5-8,10,13-14H2,1-4H3/t16?,19?,20-/m0/s1
InChIKeyLPBVSFWZMGWMKW-GQOXECLESA-N
XLogP3.15
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide (CID 171784846) is N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NC1CCC(CC(C)(C)NC[C@H](O)c2cncc(F)c2)CC1.
What is the InChIKey of N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide?
The InChIKey is LPBVSFWZMGWMKW-GQOXECLESA-N. The full InChI is InChI=1S/C21H36FN3O3S/c1-15(2)14-29(27,28)25-19-7-5-16(6-8-19)10-21(3,4)24-13-20(26)17-9-18(22)12-23-11-17/h9,11-12,15-16,19-20,24-26H,5-8,10,13-14H2,1-4H3/t16?,19?,20-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide?
N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide has a molecular weight of 429.60 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]cyclohexyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 171784846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).