4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline

C14H11ClN2O3S — CID 81421707

IUPAC4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline
SMILESCS(=O)(=O)c1ccc2oc(-c3cc(N)ccc3Cl)nc2c1
InChIInChI=1S/C14H11ClN2O3S/c1-21(18,19)9-3-5-13-12(7-9)17-14(20-13)10-6-8(16)2-4-11(10)15/h2-7H,16H2,1H3
InChIKeySPUOGLIBHFLPGR-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.13
Rot. Bonds2

About 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline

4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 81421707) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline
PubChem CID81421707
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline
SMILESCS(=O)(=O)c1ccc2oc(-c3cc(N)ccc3Cl)nc2c1
InChIInChI=1S/C14H11ClN2O3S/c1-21(18,19)9-3-5-13-12(7-9)17-14(20-13)10-6-8(16)2-4-11(10)15/h2-7H,16H2,1H3
InChIKeySPUOGLIBHFLPGR-UHFFFAOYSA-N
XLogP3.13
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline (CID 81421707) is 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline is CS(=O)(=O)c1ccc2oc(-c3cc(N)ccc3Cl)nc2c1.
What is the InChIKey of 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is SPUOGLIBHFLPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-21(18,19)9-3-5-13-12(7-9)17-14(20-13)10-6-8(16)2-4-11(10)15/h2-7H,16H2,1H3.
What are the key properties of 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline?
4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 322.77 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(5-methylsulfonyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 81421707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).