2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate

C16H19ClN4O5S — CID 11015197

IUPAC2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
SMILESCOc1nc(C)cnc1N(C(=O)OCC(C)C)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C16H19ClN4O5S/c1-10(2)9-26-16(22)21(14-15(25-4)20-11(3)8-19-14)27(23,24)12-6-5-7-18-13(12)17/h5-8,10H,9H2,1-4H3
InChIKeyCDVMCGIOTMQKOU-UHFFFAOYSA-N
MW414.87 g/mol
LogP2.83
Rot. Bonds6

About 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate

2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate (PubChem CID 11015197) has the molecular formula C16H19ClN4O5S and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
PubChem CID11015197
Molecular FormulaC16H19ClN4O5S
Molecular Weight414.87 g/mol
Exact Mass414.08
IUPAC Name2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
SMILESCOc1nc(C)cnc1N(C(=O)OCC(C)C)S(=O)(=O)c1cccnc1Cl
InChIInChI=1S/C16H19ClN4O5S/c1-10(2)9-26-16(22)21(14-15(25-4)20-11(3)8-19-14)27(23,24)12-6-5-7-18-13(12)17/h5-8,10H,9H2,1-4H3
InChIKeyCDVMCGIOTMQKOU-UHFFFAOYSA-N
XLogP2.83
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate?
The IUPAC name of 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate (CID 11015197) is 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate?
The canonical SMILES for 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate is COc1nc(C)cnc1N(C(=O)OCC(C)C)S(=O)(=O)c1cccnc1Cl.
What is the InChIKey of 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate?
The InChIKey is CDVMCGIOTMQKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O5S/c1-10(2)9-26-16(22)21(14-15(25-4)20-11(3)8-19-14)27(23,24)12-6-5-7-18-13(12)17/h5-8,10H,9H2,1-4H3.
What are the key properties of 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate?
2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate has a molecular weight of 414.87 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2-chloro-3-pyridinyl)sulfonyl]-N-(3-methoxy-5-methylpyrazin-2-yl)carbamate is sourced from PubChem (CID 11015197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).