N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide

C21H24BrNOS — CID 102041187

IUPACN-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](C#Cc1ccccc1)CCc1cccc(Br)c1
InChIInChI=1S/C21H24BrNOS/c1-21(2,3)25(24)23-20(14-12-17-8-5-4-6-9-17)15-13-18-10-7-11-19(22)16-18/h4-11,16,20,23H,13,15H2,1-3H3/t20-,25?/m0/s1
InChIKeyFXBCIJBQLNVIRS-JINQPTGOSA-N
MW418.40 g/mol
LogP4.85
Rot. Bonds5

About N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide

N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 102041187) has the molecular formula C21H24BrNOS and a molecular weight of 418.40 g/mol. Its IUPAC name is N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID102041187
Molecular FormulaC21H24BrNOS
Molecular Weight418.40 g/mol
Exact Mass417.08
IUPAC NameN-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](C#Cc1ccccc1)CCc1cccc(Br)c1
InChIInChI=1S/C21H24BrNOS/c1-21(2,3)25(24)23-20(14-12-17-8-5-4-6-9-17)15-13-18-10-7-11-19(22)16-18/h4-11,16,20,23H,13,15H2,1-3H3/t20-,25?/m0/s1
InChIKeyFXBCIJBQLNVIRS-JINQPTGOSA-N
XLogP4.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-diphenylbutan-2-yl)-2-methylpropane-2-sulfinamide
CID 101420817
4-(3-bromophenyl)-N-ethyl-2-phenylbutan-1-amine
CID 81024527
4-(3-bromophenyl)-2-fluorobutanoic acid
CID 84729589
(S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide
CID 46946716
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
1-bromo-3-(3-fluorobutyl)benzene
CID 84694256
N-[(1S)-1-(5-bromo-3-pyridinyl)-2-phenylethyl]-2-methylpropane-2-sulfinamide
CID 154976789
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211942
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
(R)-2-(3-bromophenyl)ethanesulfinamide
CID 115046249

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide (CID 102041187) is N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H](C#Cc1ccccc1)CCc1cccc(Br)c1.
What is the InChIKey of N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is FXBCIJBQLNVIRS-JINQPTGOSA-N. The full InChI is InChI=1S/C21H24BrNOS/c1-21(2,3)25(24)23-20(14-12-17-8-5-4-6-9-17)15-13-18-10-7-11-19(22)16-18/h4-11,16,20,23H,13,15H2,1-3H3/t20-,25?/m0/s1.
What are the key properties of N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 418.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-(3-bromophenyl)-1-phenylpent-1-yn-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102041187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).