N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

C20H28FN3O2S2 — CID 59230400

IUPACN-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(F)c(-c3nccs3)c2)CC1
InChIInChI=1S/C20H28FN3O2S2/c1-20(2,3)28(25,26)24-15-6-4-14(5-7-15)13-23-16-8-9-18(21)17(12-16)19-22-10-11-27-19/h8-12,14-15,23-24H,4-7,13H2,1-3H3
InChIKeyMTUNSEYUMSMTGE-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.64
Rot. Bonds6

About N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide

N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 59230400) has the molecular formula C20H28FN3O2S2 and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
PubChem CID59230400
Molecular FormulaC20H28FN3O2S2
Molecular Weight425.60 g/mol
Exact Mass425.16
IUPAC NameN-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(F)c(-c3nccs3)c2)CC1
InChIInChI=1S/C20H28FN3O2S2/c1-20(2,3)28(25,26)24-15-6-4-14(5-7-15)13-23-16-8-9-18(21)17(12-16)19-22-10-11-27-19/h8-12,14-15,23-24H,4-7,13H2,1-3H3
InChIKeyMTUNSEYUMSMTGE-UHFFFAOYSA-N
XLogP4.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 59230400) is N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC1CCC(CNc2ccc(F)c(-c3nccs3)c2)CC1.
What is the InChIKey of N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The InChIKey is MTUNSEYUMSMTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2S2/c1-20(2,3)28(25,26)24-15-6-4-14(5-7-15)13-23-16-8-9-18(21)17(12-16)19-22-10-11-27-19/h8-12,14-15,23-24H,4-7,13H2,1-3H3.
What are the key properties of N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 425.60 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-fluoro-3-(1,3-thiazol-2-yl)anilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 59230400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).