acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide

C24H26N4O5S — CID 159984136

IUPACacetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1
InChIInChI=1S/C22H22N4O3S.C2H4O2/c23-22(24)19-7-3-4-16(12-19)14-25-10-11-26(15-21(25)27)30(28,29)20-9-8-17-5-1-2-6-18(17)13-20;1-2(3)4/h1-9,12-13H,10-11,14-15H2,(H3,23,24);1H3,(H,3,4)
InChIKeyOGCRYEKDHSELLI-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.25
Rot. Bonds5

About acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide

acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide (PubChem CID 159984136) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide
PubChem CID159984136
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Nameacetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1cccc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1
InChIInChI=1S/C22H22N4O3S.C2H4O2/c23-22(24)19-7-3-4-16(12-19)14-25-10-11-26(15-21(25)27)30(28,29)20-9-8-17-5-1-2-6-18(17)13-20;1-2(3)4/h1-9,12-13H,10-11,14-15H2,(H3,23,24);1H3,(H,3,4)
InChIKeyOGCRYEKDHSELLI-UHFFFAOYSA-N
XLogP2.25
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-(3-chlorophenyl)ethenylsulfonyl]-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 54291540
6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride
CID 23447407
3-[[(3S)-3-[(naphthalen-2-ylsulfonylamino)methyl]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67366591
3-[[(3S)-3-[benzyl-(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10721219
3-[[(3R)-3-[(7-methoxynaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 10766061
4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 23447463
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride
CID 23447518
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
2-[[(3S)-1-[(3-carbamimidoylphenyl)methyl]-2-oxopyrrolidin-3-yl]-(7-methoxynaphthalen-2-yl)sulfonylamino]-N,N-dimethylacetamide
CID 18392280
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10005347
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide (CID 159984136) is acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1cccc(CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2=O)c1.
What is the InChIKey of acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is OGCRYEKDHSELLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S.C2H4O2/c23-22(24)19-7-3-4-16(12-19)14-25-10-11-26(15-21(25)27)30(28,29)20-9-8-17-5-1-2-6-18(17)13-20;1-2(3)4/h1-9,12-13H,10-11,14-15H2,(H3,23,24);1H3,(H,3,4).
What are the key properties of acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide?
acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 482.56 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 159984136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).