N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide

C18H29FN2O5S2 — CID 10225027

IUPACN-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C18H29FN2O5S2/c1-14(2)28(24,25)21-17-6-4-5-11-18(17,19)15-7-9-16(10-8-15)26-13-12-20-27(3,22)23/h7-10,14,17,20-21H,4-6,11-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyATAKRWUMOXHIHS-ROUUACIJSA-N
MW436.57 g/mol
LogP2.05
Rot. Bonds9

About N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide

N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 10225027) has the molecular formula C18H29FN2O5S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide
PubChem CID10225027
Molecular FormulaC18H29FN2O5S2
Molecular Weight436.57 g/mol
Exact Mass436.15
IUPAC NameN-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C18H29FN2O5S2/c1-14(2)28(24,25)21-17-6-4-5-11-18(17,19)15-7-9-16(10-8-15)26-13-12-20-27(3,22)23/h7-10,14,17,20-21H,4-6,11-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyATAKRWUMOXHIHS-ROUUACIJSA-N
XLogP2.05
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide (CID 10225027) is N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is ATAKRWUMOXHIHS-ROUUACIJSA-N. The full InChI is InChI=1S/C18H29FN2O5S2/c1-14(2)28(24,25)21-17-6-4-5-11-18(17,19)15-7-9-16(10-8-15)26-13-12-20-27(3,22)23/h7-10,14,17,20-21H,4-6,11-13H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide?
N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 436.57 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-fluoro-2-[4-[2-(methanesulfonamido)ethoxy]phenyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 10225027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).