(2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid

C16H18N4O4S — CID 8978780

IUPAC(2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid
SMILESC/C(=N/Nc1ccccn1)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C16H18N4O4S/c1-11(18-19-15-5-3-4-10-17-15)13-6-8-14(9-7-13)25(23,24)20-12(2)16(21)22/h3-10,12,20H,1-2H3,(H,17,19)(H,21,22)/b18-11-/t12-/m0/s1
InChIKeyXMZBVZHTZWCXKV-SJWFJVLYSA-N
MW362.41 g/mol
LogP1.67
Rot. Bonds7

About (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid

(2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 8978780) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid
PubChem CID8978780
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid
SMILESC/C(=N/Nc1ccccn1)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C16H18N4O4S/c1-11(18-19-15-5-3-4-10-17-15)13-6-8-14(9-7-13)25(23,24)20-12(2)16(21)22/h3-10,12,20H,1-2H3,(H,17,19)(H,21,22)/b18-11-/t12-/m0/s1
InChIKeyXMZBVZHTZWCXKV-SJWFJVLYSA-N
XLogP1.67
TPSA120.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonamide
CID 9121640
(2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
CID 8971436
N-[1-(4-phenylphenyl)ethylideneamino]pyridin-2-amine
CID 3582287
N-(4-methoxyphenyl)-4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonamide
CID 9121690
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]pyridin-2-amine
CID 6145584
N-[(Z)-1-(4-bromophenyl)ethylideneamino]pyridin-2-amine
CID 6273160
(2S)-2-(pyridin-2-ylsulfonylamino)propanoic acid
CID 122069786
N-[(Z)-1-(4-ethylphenyl)ethylideneamino]pyridin-2-amine
CID 9121645
2-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenoxy]acetamide
CID 6217616
4-[[(2S)-butan-2-yl]sulfamoyl]-N-pyridin-2-ylbenzamide
CID 41273948
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid (CID 8978780) is (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid is C/C(=N/Nc1ccccn1)c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is XMZBVZHTZWCXKV-SJWFJVLYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-11(18-19-15-5-3-4-10-17-15)13-6-8-14(9-7-13)25(23,24)20-12(2)16(21)22/h3-10,12,20H,1-2H3,(H,17,19)(H,21,22)/b18-11-/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid?
(2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 362.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 8978780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).