benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate

C17H17BrN4O3S — CID 121277772

IUPACbenzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate
SMILES[N-]=[N+]=NCCCS(=O)(=NC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN4O3S/c18-15-7-9-16(10-8-15)26(24,12-4-11-20-22-19)21-17(23)25-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKeyLIGDNQRVZVOULU-UHFFFAOYSA-N
MW437.32 g/mol
LogP5.31
Rot. Bonds7

About benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate

benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate (PubChem CID 121277772) has the molecular formula C17H17BrN4O3S and a molecular weight of 437.32 g/mol. Its IUPAC name is benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate
PubChem CID121277772
Molecular FormulaC17H17BrN4O3S
Molecular Weight437.32 g/mol
Exact Mass436.02
IUPAC Namebenzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate
SMILES[N-]=[N+]=NCCCS(=O)(=NC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN4O3S/c18-15-7-9-16(10-8-15)26(24,12-4-11-20-22-19)21-17(23)25-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKeyLIGDNQRVZVOULU-UHFFFAOYSA-N
XLogP5.31
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.32
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate
CID 121277770
(4-bromophenyl) (2S,3R)-6-azido-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
CID 101072286
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate
CID 24950005
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 86629022
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
benzyl 4-(2-azidoethyl)benzoate
CID 19926180
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
benzyl 4-bromobenzoate
CID 603177
phenyl 3-azidopropane-1-sulfonate
CID 174965112
2-(7-azidoheptanoylamino)-2-phenylmethoxyacetic acid
CID 101093773
benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate
CID 177491748

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate (CID 121277772) is benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate is [N-]=[N+]=NCCCS(=O)(=NC(=O)OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is LIGDNQRVZVOULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3S/c18-15-7-9-16(10-8-15)26(24,12-4-11-20-22-19)21-17(23)25-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2.
What are the key properties of benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate?
benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 437.32 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 121277772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).