(R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C17H22BrF2N3O2S — CID 71009123

IUPAC(R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](C)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO
InChIInChI=1S/C17H22BrF2N3O2S/c1-15(2,3)26(25)22-16(4,17(19,20)11-24)12-9-21-23(10-12)14-7-5-6-13(18)8-14/h5-10,22,24H,11H2,1-4H3/t16-,26-/m1/s1
InChIKeyNXNOXPLFIMOKRS-AKJBCIBTSA-N
MW450.35 g/mol
LogP3.53
Rot. Bonds6

About (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 71009123) has the molecular formula C17H22BrF2N3O2S and a molecular weight of 450.35 g/mol. Its IUPAC name is (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID71009123
Molecular FormulaC17H22BrF2N3O2S
Molecular Weight450.35 g/mol
Exact Mass449.06
IUPAC Name(R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@](C)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO
InChIInChI=1S/C17H22BrF2N3O2S/c1-15(2,3)26(25)22-16(4,17(19,20)11-24)12-9-21-23(10-12)14-7-5-6-13(18)8-14/h5-10,22,24H,11H2,1-4H3/t16-,26-/m1/s1
InChIKeyNXNOXPLFIMOKRS-AKJBCIBTSA-N
XLogP3.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 71009123) is (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@](C)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO.
What is the InChIKey of (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is NXNOXPLFIMOKRS-AKJBCIBTSA-N. The full InChI is InChI=1S/C17H22BrF2N3O2S/c1-15(2,3)26(25)22-16(4,17(19,20)11-24)12-9-21-23(10-12)14-7-5-6-13(18)8-14/h5-10,22,24H,11H2,1-4H3/t16-,26-/m1/s1.
What are the key properties of (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 450.35 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71009123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).