2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide

C14H13BrN2O2S2 — CID 61124489

IUPAC2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H13BrN2O2S2/c15-11-7-4-8-12(9-11)21(18,19)17-13(14(16)20)10-5-2-1-3-6-10/h1-9,13,17H,(H2,16,20)
InChIKeyFVLLWDNHOJPDFI-UHFFFAOYSA-N
MW385.31 g/mol
LogP2.75
Rot. Bonds5

About 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide

2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide (PubChem CID 61124489) has the molecular formula C14H13BrN2O2S2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide
PubChem CID61124489
Molecular FormulaC14H13BrN2O2S2
Molecular Weight385.31 g/mol
Exact Mass383.96
IUPAC Name2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide
SMILESNC(=S)C(NS(=O)(=O)c1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H13BrN2O2S2/c15-11-7-4-8-12(9-11)21(18,19)17-13(14(16)20)10-5-2-1-3-6-10/h1-9,13,17H,(H2,16,20)
InChIKeyFVLLWDNHOJPDFI-UHFFFAOYSA-N
XLogP2.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylphenyl)sulfonylamino]-2-phenylethanethioamide
CID 61123888
3-bromo-N-(2-chloro-1-phenylethyl)benzenesulfonamide
CID 65031227
(2R)-2-[(3-chlorophenyl)sulfonylamino]-2-phenylacetamide
CID 51472168
3-[(3-bromophenyl)sulfonylamino]pentanethioamide
CID 55101638
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
2-(ethylsulfonylamino)-2-phenylethanethioamide
CID 61121905
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2-phenylethanethioamide
CID 61124491
(2S)-2-(naphthalen-2-ylsulfonylamino)-2-phenylacetamide
CID 51472155
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
2-[2-[(3-bromophenyl)sulfonylamino]phenyl]sulfanylacetamide
CID 9068095
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
(2R)-2-(benzenesulfonamido)-2-(4-bromophenyl)acetate
CID 6973917

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide?
The IUPAC name of 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide (CID 61124489) is 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide.
What is the SMILES notation for 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide?
The canonical SMILES for 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide is NC(=S)C(NS(=O)(=O)c1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide?
The InChIKey is FVLLWDNHOJPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S2/c15-11-7-4-8-12(9-11)21(18,19)17-13(14(16)20)10-5-2-1-3-6-10/h1-9,13,17H,(H2,16,20).
What are the key properties of 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide?
2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide has a molecular weight of 385.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfonylamino]-2-phenylethanethioamide is sourced from PubChem (CID 61124489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).