benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide

C22H21BrN2O4S — CID 3678722

IUPACbenzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide
SMILESCOC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20BrN2O4S/c1-29-21(26)15-24-22(16-8-4-2-5-9-16)19-14-17(23)12-13-20(19)25-30(27,28)18-10-6-3-7-11-18/h2-14,22,24H,15H2,1H3/q-1/p+1
InChIKeyJMSBGIAVBMYMGE-UHFFFAOYSA-O
MW489.39 g/mol
LogP3.67
Rot. Bonds8

About benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide

benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide (PubChem CID 3678722) has the molecular formula C22H21BrN2O4S and a molecular weight of 489.39 g/mol. Its IUPAC name is benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide.

Molecular Properties

Compound Namebenzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide
PubChem CID3678722
Molecular FormulaC22H21BrN2O4S
Molecular Weight489.39 g/mol
Exact Mass488.04
IUPAC Namebenzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide
SMILESCOC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H20BrN2O4S/c1-29-21(26)15-24-22(16-8-4-2-5-9-16)19-14-17(23)12-13-20(19)25-30(27,28)18-10-6-3-7-11-18/h2-14,22,24H,15H2,1H3/q-1/p+1
InChIKeyJMSBGIAVBMYMGE-UHFFFAOYSA-O
XLogP3.67
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 3510539
[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7155317
[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7154773
[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium
CID 5080723
[(R)-[5-chloro-2-[(4-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 2133558
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 50739470
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
CID 139640725
methyl 2-[[[5-bromo-2-(3-chloropropanoylamino)phenyl]-phenylmethyl]amino]acetate
CID 3108120

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide?
The IUPAC name of benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide (CID 3678722) is benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide.
What is the SMILES notation for benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide?
The canonical SMILES for benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide is COC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide?
The InChIKey is JMSBGIAVBMYMGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20BrN2O4S/c1-29-21(26)15-24-22(16-8-4-2-5-9-16)19-14-17(23)12-13-20(19)25-30(27,28)18-10-6-3-7-11-18/h2-14,22,24H,15H2,1H3/q-1/p+1.
What are the key properties of benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide?
benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide has a molecular weight of 489.39 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide is sourced from PubChem (CID 3678722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).