3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

C25H29N5O3S — CID 10005347

IUPAC3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m0/s1
InChIKeyNRTKDGANVXKTQD-QHCPKHFHSA-N
MW479.61 g/mol
LogP1.79
Rot. Bonds7

About 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (PubChem CID 10005347) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
PubChem CID10005347
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m0/s1
InChIKeyNRTKDGANVXKTQD-QHCPKHFHSA-N
XLogP1.79
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 51.79
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-[(2R)-3-(4-formylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
CID 10624997
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
N-benzyl-4-[3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperazine-1-carboxamide
CID 134304931
3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 4713371
3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
CID 100942192
[(Z)-[amino-[3-[(2S)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]phenyl]methylidene]amino] acetate
CID 134304852
(2R)-3-[[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 10257341
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
4-[4-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperazin-1-yl]-N-methyl-4-oxobutanamide
CID 44573274
propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
CID 10255279
3-[(2S)-3-oxo-3-piperidin-1-yl-2-(quinolin-8-ylsulfonylamino)propyl]benzenecarboximidamide
CID 57303460

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (CID 10005347) is 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is NRTKDGANVXKTQD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m0/s1.
What are the key properties of 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 479.61 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(4-methylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 10005347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).