3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide

C14H13BrN2O2S — CID 82834295

IUPAC3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide
SMILESNC(=O)c1cccc(CS(=O)c2ccc(N)cc2Br)c1
InChIInChI=1S/C14H13BrN2O2S/c15-12-7-11(16)4-5-13(12)20(19)8-9-2-1-3-10(6-9)14(17)18/h1-7H,8,16H2,(H2,17,18)
InChIKeyNWDCTJBQGQJPRC-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.44
Rot. Bonds4

About 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide

3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide (PubChem CID 82834295) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide.

Molecular Properties

Compound Name3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide
PubChem CID82834295
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide
SMILESNC(=O)c1cccc(CS(=O)c2ccc(N)cc2Br)c1
InChIInChI=1S/C14H13BrN2O2S/c15-12-7-11(16)4-5-13(12)20(19)8-9-2-1-3-10(6-9)14(17)18/h1-7H,8,16H2,(H2,17,18)
InChIKeyNWDCTJBQGQJPRC-UHFFFAOYSA-N
XLogP2.44
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(4-fluorophenyl)methylsulfinyl]aniline
CID 82834101
3-bromo-4-(thiophen-2-ylmethylsulfinyl)aniline
CID 82841394
3-bromo-4-[(3-bromo-5-fluorophenyl)methylsulfinyl]aniline
CID 82841129
5-amino-2-bromo-N-[(3-carbamoylphenyl)methyl]benzamide
CID 115297287
2-(4-amino-2-bromophenyl)sulfinyl-N-carbamoylacetamide
CID 82835026
3-[[(S)-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfinyl]methyl]benzamide
CID 97011037
3-bromo-4-(cyclopropylmethylsulfinyl)aniline
CID 82840606
3-(azetidin-3-ylmethylsulfinylmethyl)benzamide
CID 81197896
3-[[(3-aminophenyl)methyl-methylamino]methyl]benzamide
CID 43457958
3-[(4-amino-2-methoxyphenyl)sulfinylmethyl]phenol
CID 81207693
3-(sulfanylmethyl)benzamide
CID 118350806
4-benzylsulfinyl-3-methylaniline
CID 81191892

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide?
The IUPAC name of 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide (CID 82834295) is 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide.
What is the SMILES notation for 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide?
The canonical SMILES for 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide is NC(=O)c1cccc(CS(=O)c2ccc(N)cc2Br)c1.
What is the InChIKey of 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide?
The InChIKey is NWDCTJBQGQJPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-12-7-11(16)4-5-13(12)20(19)8-9-2-1-3-10(6-9)14(17)18/h1-7H,8,16H2,(H2,17,18).
What are the key properties of 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide?
3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide has a molecular weight of 353.24 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-bromophenyl)sulfinylmethyl]benzamide is sourced from PubChem (CID 82834295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).