(N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate

C17H16BrClNO3S- — CID 174435050

IUPAC(N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate
SMILESCCC(=O)c1ccc(Br)c(N(Cc2ccccc2)CS(=O)[O-])c1Cl
InChIInChI=1S/C17H17BrClNO3S/c1-2-15(21)13-8-9-14(18)17(16(13)19)20(11-24(22)23)10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,22,23)/p-1
InChIKeyVDFFVXKPSBAYQD-UHFFFAOYSA-M
MW429.74 g/mol
LogP4.54
Rot. Bonds7

About (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate

(N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate (PubChem CID 174435050) has the molecular formula C17H16BrClNO3S- and a molecular weight of 429.74 g/mol. Its IUPAC name is (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate.

Molecular Properties

Compound Name(N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate
PubChem CID174435050
Molecular FormulaC17H16BrClNO3S-
Molecular Weight429.74 g/mol
Exact Mass427.97
IUPAC Name(N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate
SMILESCCC(=O)c1ccc(Br)c(N(Cc2ccccc2)CS(=O)[O-])c1Cl
InChIInChI=1S/C17H17BrClNO3S/c1-2-15(21)13-8-9-14(18)17(16(13)19)20(11-24(22)23)10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,22,23)/p-1
InChIKeyVDFFVXKPSBAYQD-UHFFFAOYSA-M
XLogP4.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dibenzylamino)phenyl]propan-1-one
CID 174718965
N-benzyl-N-(2-chloro-6-phenylmethoxy-3-propanoylphenyl)methanesulfonamide
CID 174454774
(2,6-dichloro-N-methyl-3-propanoylanilino) sulfite
CID 174435055
1-[2-[benzyl(methyl)amino]phenyl]propan-1-one
CID 112677258
(N-ethylanilino)methanesulfinate
CID 174457845
2-(2-chloro-3-propanoylphenyl)-2-hydroxyacetic acid
CID 118991203
2-propanoylbenzenesulfinate
CID 138671512
1-(2-bromo-5-phenylmethoxyphenyl)propan-1-one
CID 83988722
1-(2,3-dichlorophenyl)propan-1-one
CID 22173184
1-(4-bromo-2,3-difluorophenyl)propan-1-one
CID 174816220
5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid
CID 155682286
1-(2-benzylsulfanylphenyl)propan-1-one
CID 112677640

Frequently Asked Questions

What is the IUPAC name of (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate?
The IUPAC name of (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate (CID 174435050) is (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate.
What is the SMILES notation for (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate?
The canonical SMILES for (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate is CCC(=O)c1ccc(Br)c(N(Cc2ccccc2)CS(=O)[O-])c1Cl.
What is the InChIKey of (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate?
The InChIKey is VDFFVXKPSBAYQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17BrClNO3S/c1-2-15(21)13-8-9-14(18)17(16(13)19)20(11-24(22)23)10-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,22,23)/p-1.
What are the key properties of (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate?
(N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate has a molecular weight of 429.74 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (N-benzyl-6-bromo-2-chloro-3-propanoylanilino)methanesulfinate is sourced from PubChem (CID 174435050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).