[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium

C21H26BrN2O3S+ — CID 87071308

IUPAC[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
SMILESCc1c(Br)cccc1NC(=O)C(CC[S+](C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25BrN2O3S/c1-15-17(22)10-7-11-18(15)23-20(25)19(12-13-28(2)3)24-21(26)27-14-16-8-5-4-6-9-16/h4-11,19H,12-14H2,1-3H3,(H-,23,24,25,26)/p+1
InChIKeyWFFXWWIKGLKMEJ-UHFFFAOYSA-O
MW466.42 g/mol
LogP4.26
Rot. Bonds8

About [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium

[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium (PubChem CID 87071308) has the molecular formula C21H26BrN2O3S+ and a molecular weight of 466.42 g/mol. Its IUPAC name is [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium.

Molecular Properties

Compound Name[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
PubChem CID87071308
Molecular FormulaC21H26BrN2O3S+
Molecular Weight466.42 g/mol
Exact Mass465.08
IUPAC Name[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
SMILESCc1c(Br)cccc1NC(=O)C(CC[S+](C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25BrN2O3S/c1-15-17(22)10-7-11-18(15)23-20(25)19(12-13-28(2)3)24-21(26)27-14-16-8-5-4-6-9-16/h4-11,19H,12-14H2,1-3H3,(H-,23,24,25,26)/p+1
InChIKeyWFFXWWIKGLKMEJ-UHFFFAOYSA-O
XLogP4.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[2-methyl-3-(methylcarbamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55939917
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
benzyl N-(2-bromophenyl)carbamate
CID 4935706
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
CID 71518022
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
CID 70080867
benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 118880395
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium?
The IUPAC name of [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium (CID 87071308) is [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium.
What is the SMILES notation for [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium?
The canonical SMILES for [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium is Cc1c(Br)cccc1NC(=O)C(CC[S+](C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium?
The InChIKey is WFFXWWIKGLKMEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25BrN2O3S/c1-15-17(22)10-7-11-18(15)23-20(25)19(12-13-28(2)3)24-21(26)27-14-16-8-5-4-6-9-16/h4-11,19H,12-14H2,1-3H3,(H-,23,24,25,26)/p+1.
What are the key properties of [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium?
[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium has a molecular weight of 466.42 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium is sourced from PubChem (CID 87071308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).