4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride

C21H24Cl2N4O3S — CID 68668401

IUPAC4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)S(=O)(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H22N4O3S.2ClH/c1-25(29(27,28)19-5-3-2-4-6-19)15-20(22)16-7-9-17(10-8-16)21(26)24-18-11-13-23-14-12-18;;/h2-14,20H,15,22H2,1H3,(H,23,24,26);2*1H
InChIKeyISFVMULPCHUZTI-UHFFFAOYSA-N
MW483.42 g/mol
LogP3.50
Rot. Bonds7

About 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride

4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride (PubChem CID 68668401) has the molecular formula C21H24Cl2N4O3S and a molecular weight of 483.42 g/mol. Its IUPAC name is 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride
PubChem CID68668401
Molecular FormulaC21H24Cl2N4O3S
Molecular Weight483.42 g/mol
Exact Mass482.09
IUPAC Name4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)S(=O)(=O)c1ccccc1.Cl.Cl
InChIInChI=1S/C21H22N4O3S.2ClH/c1-25(29(27,28)19-5-3-2-4-6-19)15-20(22)16-7-9-17(10-8-16)21(26)24-18-11-13-23-14-12-18;;/h2-14,20H,15,22H2,1H3,(H,23,24,26);2*1H
InChIKeyISFVMULPCHUZTI-UHFFFAOYSA-N
XLogP3.50
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-amino-2-[methyl-(2-naphthalen-1-ylacetyl)amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67537423
4-[ethyl(phenyl)sulfamoyl]-N-pyridin-4-ylbenzamide
CID 24980451
4-[1-amino-2-[methyl-[2-(4-methylphenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536439
4-(1,3-diamino-3-oxopropyl)-N-pyridin-4-ylbenzamide
CID 67536779
N-[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]-N-methyl-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 15983522
4-(1-amino-2-anilino-2-oxoethyl)-N-pyridin-4-ylbenzamide
CID 15982114
4-[1-amino-2-[(4-phenylphenyl)carbamoylamino]ethyl]-N-pyridin-4-ylbenzamide
CID 15982238
4-[1-amino-3-[benzyl(trifluoromethyl)amino]-3-oxopropyl]-N-pyridin-4-ylbenzamide
CID 67536790
4-[1-amino-2-[[2-(4-phenylphenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67536747
4-[[4-[1-amino-2-[naphthalen-1-yl(sulfinato)amino]ethyl]benzoyl]amino]pyridine
CID 68668615
4-[1-amino-2-[sulfanyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 87436838
4-[1-amino-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]ethyl]-N-pyridin-4-ylbenzamide
CID 67535651

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The IUPAC name of 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride (CID 68668401) is 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride.
What is the SMILES notation for 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The canonical SMILES for 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride is CN(CC(N)c1ccc(C(=O)Nc2ccncc2)cc1)S(=O)(=O)c1ccccc1.Cl.Cl.
What is the InChIKey of 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
The InChIKey is ISFVMULPCHUZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S.2ClH/c1-25(29(27,28)19-5-3-2-4-6-19)15-20(22)16-7-9-17(10-8-16)21(26)24-18-11-13-23-14-12-18;;/h2-14,20H,15,22H2,1H3,(H,23,24,26);2*1H.
What are the key properties of 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride?
4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride has a molecular weight of 483.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[benzenesulfonyl(methyl)amino]ethyl]-N-pyridin-4-ylbenzamide;dihydrochloride is sourced from PubChem (CID 68668401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).