(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide

C19H26BrFN2OS — CID 161427209

IUPAC(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(CCC1(C#N)CCC1)c1cc(Br)ccc1F
InChIInChI=1S/C19H26BrFN2OS/c1-17(2,3)25(24)23-18(4,10-11-19(13-22)8-5-9-19)15-12-14(20)6-7-16(15)21/h6-7,12,23H,5,8-11H2,1-4H3/t18-,25+/m0/s1
InChIKeyRTYPZRDXYJAWRE-AVRWGWEMSA-N
MW429.40 g/mol
LogP5.33
Rot. Bonds6

About (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide

(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 161427209) has the molecular formula C19H26BrFN2OS and a molecular weight of 429.40 g/mol. Its IUPAC name is (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID161427209
Molecular FormulaC19H26BrFN2OS
Molecular Weight429.40 g/mol
Exact Mass428.09
IUPAC Name(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@](C)(CCC1(C#N)CCC1)c1cc(Br)ccc1F
InChIInChI=1S/C19H26BrFN2OS/c1-17(2,3)25(24)23-18(4,10-11-19(13-22)8-5-9-19)15-12-14(20)6-7-16(15)21/h6-7,12,23H,5,8-11H2,1-4H3/t18-,25+/m0/s1
InChIKeyRTYPZRDXYJAWRE-AVRWGWEMSA-N
XLogP5.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
(R)-N-[(2S)-2-(5-bromo-3-chlorothiophen-2-yl)-4-(1-cyanocyclopentyl)butan-2-yl]-2-methylpropane-2-sulfinamide
CID 158215203
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
ethyl (5S)-5-(5-bromo-2-fluorophenyl)-5-[[(R)-tert-butylsulfinyl]amino]-3-oxohexanoate
CID 130377125
N-[(2S)-2-(5-bromo-2-fluorophenyl)-1-fluoro-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373049
N-[2-(5-bromo-2,4-difluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90238421
(2R)-2-(5-bromo-2-fluorophenyl)-2-(tert-butylsulfinylamino)-N-(4-methoxyphenyl)-N-methylpropane-1-sulfonamide
CID 132526490
(R)-N-[(2S)-2-(2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 123856021
(4R)-4-(5-bromo-2-fluorophenyl)-4-cyano-2-methylpentane-2-sulfinamide
CID 140674060
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389915

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 161427209) is (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@](C)(CCC1(C#N)CCC1)c1cc(Br)ccc1F.
What is the InChIKey of (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is RTYPZRDXYJAWRE-AVRWGWEMSA-N. The full InChI is InChI=1S/C19H26BrFN2OS/c1-17(2,3)25(24)23-18(4,10-11-19(13-22)8-5-9-19)15-12-14(20)6-7-16(15)21/h6-7,12,23H,5,8-11H2,1-4H3/t18-,25+/m0/s1.
What are the key properties of (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 429.40 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2S)-2-(5-bromo-2-fluorophenyl)-4-(1-cyanocyclobutyl)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 161427209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).