N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide

C13H18BrNO4S2 — CID 114296825

IUPACN-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NC(CBr)c2ccccc2)CC1
InChIInChI=1S/C13H18BrNO4S2/c14-10-13(11-4-2-1-3-5-11)15-21(18,19)12-6-8-20(16,17)9-7-12/h1-5,12-13,15H,6-10H2
InChIKeyUSVYJTONXKXQLB-UHFFFAOYSA-N
MW396.33 g/mol
LogP1.62
Rot. Bonds5

About N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide

N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide (PubChem CID 114296825) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide
PubChem CID114296825
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC NameN-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide
SMILESO=S1(=O)CCC(S(=O)(=O)NC(CBr)c2ccccc2)CC1
InChIInChI=1S/C13H18BrNO4S2/c14-10-13(11-4-2-1-3-5-11)15-21(18,19)12-6-8-20(16,17)9-7-12/h1-5,12-13,15H,6-10H2
InChIKeyUSVYJTONXKXQLB-UHFFFAOYSA-N
XLogP1.62
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide
CID 107863557
N-[(1S)-2-hydroxy-1-phenylethyl]cyclopropanesulfonamide
CID 103825699
3-(cyclopropylsulfonylamino)-3-phenylpropanoic acid
CID 64552602
4-(cyclopentylsulfonylamino)-4-phenylbutanoic acid
CID 105360745
(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol
CID 114010168
2-[(1,1-dioxothian-4-yl)sulfonylamino]-2-thiophen-2-ylacetic acid
CID 115284341
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,1-dioxothiolane-3-sulfonamide
CID 107861485
N-(1-bromo-3-phenylpropan-2-yl)cyclopentanesulfonamide
CID 105361785
bis[(2S)-2-(cyclohexylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126496956
N-(2-bromoethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084947
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
N-[[2-(aminomethyl)phenyl]methyl]-1,1-dioxothiane-4-sulfonamide
CID 62950640

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide (CID 114296825) is N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide is O=S1(=O)CCC(S(=O)(=O)NC(CBr)c2ccccc2)CC1.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide?
The InChIKey is USVYJTONXKXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c14-10-13(11-4-2-1-3-5-11)15-21(18,19)12-6-8-20(16,17)9-7-12/h1-5,12-13,15H,6-10H2.
What are the key properties of N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide?
N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide has a molecular weight of 396.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-1,1-dioxothiane-4-sulfonamide is sourced from PubChem (CID 114296825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).