N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide

C12H22N4O2S — CID 62846319

IUPACN-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCc1cnc(CNS(=O)(=O)CCCNC(C)C)cn1
InChIInChI=1S/C12H22N4O2S/c1-10(2)13-5-4-6-19(17,18)16-9-12-8-14-11(3)7-15-12/h7-8,10,13,16H,4-6,9H2,1-3H3
InChIKeyPTXBXTLCRNPXKF-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.59
Rot. Bonds8

About N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide

N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 62846319) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID62846319
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC NameN-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCc1cnc(CNS(=O)(=O)CCCNC(C)C)cn1
InChIInChI=1S/C12H22N4O2S/c1-10(2)13-5-4-6-19(17,18)16-9-12-8-14-11(3)7-15-12/h7-8,10,13,16H,4-6,9H2,1-3H3
InChIKeyPTXBXTLCRNPXKF-UHFFFAOYSA-N
XLogP0.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide (CID 62846319) is N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide is Cc1cnc(CNS(=O)(=O)CCCNC(C)C)cn1.
What is the InChIKey of N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is PTXBXTLCRNPXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-10(2)13-5-4-6-19(17,18)16-9-12-8-14-11(3)7-15-12/h7-8,10,13,16H,4-6,9H2,1-3H3.
What are the key properties of N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylpyrazin-2-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 62846319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).