3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide

C19H22BrN3O4S — CID 55848509

IUPAC3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrN3O4S/c1-3-21-19(25)15-6-4-5-14(11-15)12-22-18(24)13-23(2)28(26,27)17-9-7-16(20)8-10-17/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyMQELUDGJCFVNHC-UHFFFAOYSA-N
MW468.37 g/mol
LogP2.14
Rot. Bonds8

About 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide

3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide (PubChem CID 55848509) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide
PubChem CID55848509
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC Name3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrN3O4S/c1-3-21-19(25)15-6-4-5-14(11-15)12-22-18(24)13-23(2)28(26,27)17-9-7-16(20)8-10-17/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyMQELUDGJCFVNHC-UHFFFAOYSA-N
XLogP2.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
N,N-dimethyl-3-[[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzamide
CID 46415351
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
3-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 60951771
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563559
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 112826372
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797738
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoic acid
CID 119223647
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 55702442
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]acetamide
CID 46464930

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide (CID 55848509) is 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is MQELUDGJCFVNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c1-3-21-19(25)15-6-4-5-14(11-15)12-22-18(24)13-23(2)28(26,27)17-9-7-16(20)8-10-17/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide?
3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 468.37 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 55848509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).