4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride

C14H10Cl2N2O3S — CID 146601362

IUPAC4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride
SMILESCN(c1ccc(S(=O)(=O)Cl)cc1)c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C14H10Cl2N2O3S/c1-18(10-3-5-11(6-4-10)22(16,19)20)14-17-12-7-2-9(15)8-13(12)21-14/h2-8H,1H3
InChIKeyYPMYRTSLPSMSHJ-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.18
Rot. Bonds3

About 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride

4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride (PubChem CID 146601362) has the molecular formula C14H10Cl2N2O3S and a molecular weight of 357.22 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride
PubChem CID146601362
Molecular FormulaC14H10Cl2N2O3S
Molecular Weight357.22 g/mol
Exact Mass355.98
IUPAC Name4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride
SMILESCN(c1ccc(S(=O)(=O)Cl)cc1)c1nc2ccc(Cl)cc2o1
InChIInChI=1S/C14H10Cl2N2O3S/c1-18(10-3-5-11(6-4-10)22(16,19)20)14-17-12-7-2-9(15)8-13(12)21-14/h2-8H,1H3
InChIKeyYPMYRTSLPSMSHJ-UHFFFAOYSA-N
XLogP4.18
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride?
The IUPAC name of 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride (CID 146601362) is 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride.
What is the SMILES notation for 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride?
The canonical SMILES for 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride is CN(c1ccc(S(=O)(=O)Cl)cc1)c1nc2ccc(Cl)cc2o1.
What is the InChIKey of 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride?
The InChIKey is YPMYRTSLPSMSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3S/c1-18(10-3-5-11(6-4-10)22(16,19)20)14-17-12-7-2-9(15)8-13(12)21-14/h2-8H,1H3.
What are the key properties of 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride?
4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride has a molecular weight of 357.22 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzoxazol-2-yl)-methylamino]benzenesulfonyl chloride is sourced from PubChem (CID 146601362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).