benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate

C16H14BrNO4S — CID 177491748

IUPACbenzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@]1(S(=O)(=O)c2ccc(Br)cc2)CN1
InChIInChI=1S/C16H14BrNO4S/c17-13-6-8-14(9-7-13)23(20,21)16(11-18-16)15(19)22-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2/t16-/m1/s1
InChIKeyFVXDHVRDGSRYEP-MRXNPFEDSA-N
MW396.26 g/mol
LogP2.27
Rot. Bonds5

About benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate

benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate (PubChem CID 177491748) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate
PubChem CID177491748
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Namebenzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@]1(S(=O)(=O)c2ccc(Br)cc2)CN1
InChIInChI=1S/C16H14BrNO4S/c17-13-6-8-14(9-7-13)23(20,21)16(11-18-16)15(19)22-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2/t16-/m1/s1
InChIKeyFVXDHVRDGSRYEP-MRXNPFEDSA-N
XLogP2.27
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
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benzyl 4-bromobenzoate
CID 603177
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
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benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate
CID 121277770
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
4-bromo-N-phenylmethoxybenzenesulfonamide
CID 45378388
benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
CID 134844255
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
CID 101205282
benzyl N-[2-(4-bromophenyl)ethoxy]carbamate
CID 165437725

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate (CID 177491748) is benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate is O=C(OCc1ccccc1)[C@]1(S(=O)(=O)c2ccc(Br)cc2)CN1.
What is the InChIKey of benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is FVXDHVRDGSRYEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c17-13-6-8-14(9-7-13)23(20,21)16(11-18-16)15(19)22-10-12-4-2-1-3-5-12/h1-9,18H,10-11H2/t16-/m1/s1.
What are the key properties of benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate?
benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 396.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 177491748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).