N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide

C23H28FN3OS — CID 118355878

IUPACN-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(N)c1
InChIInChI=1S/C23H28FN3OS/c1-22(2,3)29(28)27-23(12-11-16-7-8-16,18-6-4-5-17(13-18)15-25)19-9-10-20(24)21(26)14-19/h4-6,9-10,13-14,16,27H,7-8,11-12,26H2,1-3H3/t23-,29?/m1/s1
InChIKeyXQPVOYYGZSBPAN-WIZGVZBGSA-N
MW413.56 g/mol
LogP4.77
Rot. Bonds7

About N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide (PubChem CID 118355878) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
PubChem CID118355878
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC NameN-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(N)c1
InChIInChI=1S/C23H28FN3OS/c1-22(2,3)29(28)27-23(12-11-16-7-8-16,18-6-4-5-17(13-18)15-25)19-9-10-20(24)21(26)14-19/h4-6,9-10,13-14,16,27H,7-8,11-12,26H2,1-3H3/t23-,29?/m1/s1
InChIKeyXQPVOYYGZSBPAN-WIZGVZBGSA-N
XLogP4.77
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide (CID 118355878) is N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](CCC1CC1)(c1cccc(C#N)c1)c1ccc(F)c(N)c1.
What is the InChIKey of N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XQPVOYYGZSBPAN-WIZGVZBGSA-N. The full InChI is InChI=1S/C23H28FN3OS/c1-22(2,3)29(28)27-23(12-11-16-7-8-16,18-6-4-5-17(13-18)15-25)19-9-10-20(24)21(26)14-19/h4-6,9-10,13-14,16,27H,7-8,11-12,26H2,1-3H3/t23-,29?/m1/s1.
What are the key properties of N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 413.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118355878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).