1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide

C12H16N2O3S — CID 90624393

IUPAC1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
SMILESCCCCNS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C12H16N2O3S/c1-2-3-8-13-18(15,16)9-11-10-6-4-5-7-12(10)17-14-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyNDCRMCQQPWEFTI-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.05
Rot. Bonds6

About 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide (PubChem CID 90624393) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
PubChem CID90624393
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
SMILESCCCCNS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C12H16N2O3S/c1-2-3-8-13-18(15,16)9-11-10-6-4-5-7-12(10)17-14-11/h4-7,13H,2-3,8-9H2,1H3
InChIKeyNDCRMCQQPWEFTI-UHFFFAOYSA-N
XLogP2.05
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide (CID 90624393) is 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide is CCCCNS(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide?
The InChIKey is NDCRMCQQPWEFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-3-8-13-18(15,16)9-11-10-6-4-5-7-12(10)17-14-11/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide is sourced from PubChem (CID 90624393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).