1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide

C13H18N4O3S — CID 90624542

IUPAC1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide
SMILESCN1CCN(NS(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C13H18N4O3S/c1-16-6-8-17(9-7-16)15-21(18,19)10-12-11-4-2-3-5-13(11)20-14-12/h2-5,15H,6-10H2,1H3
InChIKeyZCPXVTWSOICIOV-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.41
Rot. Bonds4

About 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide (PubChem CID 90624542) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide
PubChem CID90624542
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide
SMILESCN1CCN(NS(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C13H18N4O3S/c1-16-6-8-17(9-7-16)15-21(18,19)10-12-11-4-2-3-5-13(11)20-14-12/h2-5,15H,6-10H2,1H3
InChIKeyZCPXVTWSOICIOV-UHFFFAOYSA-N
XLogP0.41
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide (CID 90624542) is 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide is CN1CCN(NS(=O)(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide?
The InChIKey is ZCPXVTWSOICIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-16-6-8-17(9-7-16)15-21(18,19)10-12-11-4-2-3-5-13(11)20-14-12/h2-5,15H,6-10H2,1H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide is sourced from PubChem (CID 90624542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).