acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide

C26H33N5O5S — CID 162335768

IUPACacetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C24H29N5O3S.C2H4O2/c25-24(26)19-8-10-20(11-9-19)27-16-21(30)17-28-12-14-29(15-13-28)33(31,32)23-7-3-5-18-4-1-2-6-22(18)23;1-2(3)4/h1-11,21,27,30H,12-17H2,(H3,25,26);1H3,(H,3,4)
InChIKeyDCWRCZMAGIXPCT-UHFFFAOYSA-N
MW527.65 g/mol
LogP1.99
Rot. Bonds8

About acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide

acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide (PubChem CID 162335768) has the molecular formula C26H33N5O5S and a molecular weight of 527.65 g/mol. Its IUPAC name is acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide
PubChem CID162335768
Molecular FormulaC26H33N5O5S
Molecular Weight527.65 g/mol
Exact Mass527.22
IUPAC Nameacetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C24H29N5O3S.C2H4O2/c25-24(26)19-8-10-20(11-9-19)27-16-21(30)17-28-12-14-29(15-13-28)33(31,32)23-7-3-5-18-4-1-2-6-22(18)23;1-2(3)4/h1-11,21,27,30H,12-17H2,(H3,25,26);1H3,(H,3,4)
InChIKeyDCWRCZMAGIXPCT-UHFFFAOYSA-N
XLogP1.99
TPSA160.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

4-[[2-hydroxy-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 139910170
4-[[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 54237878
4-[[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)sulfonylpiperazin-1-yl]propyl]amino]benzenecarboximidamide
CID 70074881
4-[[2-hydroxy-3-(phenacylamino)propyl]amino]benzenecarboximidamide
CID 141009959
acetic acid;3-[2-hydroxy-3-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propoxy]benzenecarboximidamide
CID 162313111
acetic acid;4-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]benzenecarboximidamide
CID 162318159
acetic acid;4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzenecarboximidamide
CID 174413708
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158430386
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]naphthalene-1-sulfonamide
CID 10287270
[4-[[di(propan-2-yl)amino]methyl]phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 22628036

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide (CID 162335768) is acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(NCC(O)CN2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cc1.
What is the InChIKey of acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide?
The InChIKey is DCWRCZMAGIXPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S.C2H4O2/c25-24(26)19-8-10-20(11-9-19)27-16-21(30)17-28-12-14-29(15-13-28)33(31,32)23-7-3-5-18-4-1-2-6-22(18)23;1-2(3)4/h1-11,21,27,30H,12-17H2,(H3,25,26);1H3,(H,3,4).
What are the key properties of acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide?
acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide has a molecular weight of 527.65 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[[2-hydroxy-3-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 162335768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).