N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C20H23Br2NOS — CID 53241861

IUPACN-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@H](c1ccc(Br)cc1)[C@@H](NS(=O)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C20H23Br2NOS/c1-5-18(14-6-10-16(21)11-7-14)19(23-25(24)20(2,3)4)15-8-12-17(22)13-9-15/h5-13,18-19,23H,1H2,2-4H3/t18-,19+,25?/m1/s1
InChIKeyOLKNTLKGMMGDHQ-VSVPBVKKSA-N
MW485.29 g/mol
LogP6.27
Rot. Bonds6

About N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide

N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 53241861) has the molecular formula C20H23Br2NOS and a molecular weight of 485.29 g/mol. Its IUPAC name is N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID53241861
Molecular FormulaC20H23Br2NOS
Molecular Weight485.29 g/mol
Exact Mass482.99
IUPAC NameN-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@H](c1ccc(Br)cc1)[C@@H](NS(=O)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C20H23Br2NOS/c1-5-18(14-6-10-16(21)11-7-14)19(23-25(24)20(2,3)4)15-8-12-17(22)13-9-15/h5-13,18-19,23H,1H2,2-4H3/t18-,19+,25?/m1/s1
InChIKeyOLKNTLKGMMGDHQ-VSVPBVKKSA-N
XLogP6.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 134941098
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
N-[(4-bromophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 89462500
(R)-2-methyl-N-[(3R,4S)-2-methyl-4-phenylhex-5-en-3-yl]propane-2-sulfinamide
CID 134968659
2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
CID 101416898
(S)-N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 118582712
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
N-[1-(4-bromophenyl)-3-(4-methoxyphenoxy)prop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 135066871
N-[(1S)-1-(2-chlorophenyl)-2-ethenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 102333980
(R)-N-[(1S,2R)-1-(4-chlorophenyl)-2-hydroxy-3-methylbutyl]-2-methylpropane-2-sulfinamide
CID 135061289
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 53241861) is N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide is C=C[C@H](c1ccc(Br)cc1)[C@@H](NS(=O)C(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OLKNTLKGMMGDHQ-VSVPBVKKSA-N. The full InChI is InChI=1S/C20H23Br2NOS/c1-5-18(14-6-10-16(21)11-7-14)19(23-25(24)20(2,3)4)15-8-12-17(22)13-9-15/h5-13,18-19,23H,1H2,2-4H3/t18-,19+,25?/m1/s1.
What are the key properties of N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 485.29 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 53241861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).