cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate

C19H19BrN2O4S — CID 42972695

IUPACcyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
SMILESCc1cc(C)cc(N(CCC(=O)OCC#N)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H19BrN2O4S/c1-14-11-15(2)13-17(12-14)22(9-7-19(23)26-10-8-21)27(24,25)18-5-3-16(20)4-6-18/h3-6,11-13H,7,9-10H2,1-2H3
InChIKeyBNKSRHOAVPSRMU-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.72
Rot. Bonds7

About cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate

cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate (PubChem CID 42972695) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate.

Molecular Properties

Compound Namecyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
PubChem CID42972695
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Namecyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate
SMILESCc1cc(C)cc(N(CCC(=O)OCC#N)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H19BrN2O4S/c1-14-11-15(2)13-17(12-14)22(9-7-19(23)26-10-8-21)27(24,25)18-5-3-16(20)4-6-18/h3-6,11-13H,7,9-10H2,1-2H3
InChIKeyBNKSRHOAVPSRMU-UHFFFAOYSA-N
XLogP3.72
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The IUPAC name of cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate (CID 42972695) is cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate.
What is the SMILES notation for cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The canonical SMILES for cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate is Cc1cc(C)cc(N(CCC(=O)OCC#N)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
The InChIKey is BNKSRHOAVPSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-14-11-15(2)13-17(12-14)22(9-7-19(23)26-10-8-21)27(24,25)18-5-3-16(20)4-6-18/h3-6,11-13H,7,9-10H2,1-2H3.
What are the key properties of cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate?
cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate has a molecular weight of 451.34 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)propanoate is sourced from PubChem (CID 42972695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).