(S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide

C15H20F3NOS — CID 170945428

IUPAC(S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(c1ccc(F)cc1)C1CC(F)(F)C1
InChIInChI=1S/C15H20F3NOS/c1-14(2,3)21(20)19-13(11-8-15(17,18)9-11)10-4-6-12(16)7-5-10/h4-7,11,13,19H,8-9H2,1-3H3/t13?,21-/m0/s1
InChIKeyKIBUNKVPELDGMF-KCSFHACMSA-N
MW319.39 g/mol
LogP3.96
Rot. Bonds4

About (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 170945428) has the molecular formula C15H20F3NOS and a molecular weight of 319.39 g/mol. Its IUPAC name is (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID170945428
Molecular FormulaC15H20F3NOS
Molecular Weight319.39 g/mol
Exact Mass319.12
IUPAC Name(S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(c1ccc(F)cc1)C1CC(F)(F)C1
InChIInChI=1S/C15H20F3NOS/c1-14(2,3)21(20)19-13(11-8-15(17,18)9-11)10-4-6-12(16)7-5-10/h4-7,11,13,19H,8-9H2,1-3H3/t13?,21-/m0/s1
InChIKeyKIBUNKVPELDGMF-KCSFHACMSA-N
XLogP3.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide (CID 170945428) is (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NC(c1ccc(F)cc1)C1CC(F)(F)C1.
What is the InChIKey of (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is KIBUNKVPELDGMF-KCSFHACMSA-N. The full InChI is InChI=1S/C15H20F3NOS/c1-14(2,3)21(20)19-13(11-8-15(17,18)9-11)10-4-6-12(16)7-5-10/h4-7,11,13,19H,8-9H2,1-3H3/t13?,21-/m0/s1.
What are the key properties of (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 319.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3,3-difluorocyclobutyl)-(4-fluorophenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170945428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).