4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid

C19H22N4O4S — CID 139510639

IUPAC4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NN=C(c2cccnc2)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C19H22N4O4S/c1-14-4-6-17(7-5-14)28(26,27)22-21-18(16-3-2-10-20-13-16)15-8-11-23(12-9-15)19(24)25/h2-7,10,13,15,22H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyNQRLRMIUSBJKRH-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.46
Rot. Bonds5

About 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid

4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid (PubChem CID 139510639) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid
PubChem CID139510639
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)NN=C(c2cccnc2)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C19H22N4O4S/c1-14-4-6-17(7-5-14)28(26,27)22-21-18(16-3-2-10-20-13-16)15-8-11-23(12-9-15)19(24)25/h2-7,10,13,15,22H,8-9,11-12H2,1H3,(H,24,25)
InChIKeyNQRLRMIUSBJKRH-UHFFFAOYSA-N
XLogP2.46
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid (CID 139510639) is 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)NN=C(c2cccnc2)C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid?
The InChIKey is NQRLRMIUSBJKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-14-4-6-17(7-5-14)28(26,27)22-21-18(16-3-2-10-20-13-16)15-8-11-23(12-9-15)19(24)25/h2-7,10,13,15,22H,8-9,11-12H2,1H3,(H,24,25).
What are the key properties of 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid?
4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(4-methylphenyl)sulfonylamino]-C-pyridin-3-ylcarbonimidoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 139510639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).