1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide

C14H17N5O3S — CID 167806382

IUPAC1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide
SMILESCC(CCn1cncn1)NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C14H17N5O3S/c1-11(6-7-19-10-15-9-16-19)18-23(20,21)8-13-12-4-2-3-5-14(12)22-17-13/h2-5,9-11,18H,6-8H2,1H3
InChIKeyACMBJAOTICFAGA-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.32
Rot. Bonds7

About 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide (PubChem CID 167806382) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide
PubChem CID167806382
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide
SMILESCC(CCn1cncn1)NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C14H17N5O3S/c1-11(6-7-19-10-15-9-16-19)18-23(20,21)8-13-12-4-2-3-5-14(12)22-17-13/h2-5,9-11,18H,6-8H2,1H3
InChIKeyACMBJAOTICFAGA-UHFFFAOYSA-N
XLogP1.32
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide
CID 97306575
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CID 167944257
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide
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1-(1,2-benzoxazol-3-yl)-N-(1,1-dimethoxyhexan-2-yl)methanesulfonamide
CID 169084356
1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
CID 90624393
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521
N-[3-[(1R)-1-(1,2-benzoxazol-3-ylmethylsulfonylamino)ethyl]phenyl]acetamide
CID 99819845
1,2-benzoxazol-3-ylmethylsulfonylurea
CID 12507017
1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
1-(1,2-benzoxazol-3-yl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)propyl]methanesulfonamide
CID 99822737
5-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]pyridine-3-sulfonamide
CID 97242234

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide (CID 167806382) is 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide is CC(CCn1cncn1)NS(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide?
The InChIKey is ACMBJAOTICFAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-11(6-7-19-10-15-9-16-19)18-23(20,21)8-13-12-4-2-3-5-14(12)22-17-13/h2-5,9-11,18H,6-8H2,1H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide has a molecular weight of 335.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide is sourced from PubChem (CID 167806382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).