N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide

C21H17N3O3S — CID 171987601

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NS(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C21H17N3O3S/c1-14-6-8-15(9-7-14)20(25)24-28(26)23-17-12-10-16(11-13-17)21-22-18-4-2-3-5-19(18)27-21/h2-13,23H,1H3,(H,24,25)
InChIKeyMXTIDKJPRSREGU-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.22
Rot. Bonds5

About N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide (PubChem CID 171987601) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide
PubChem CID171987601
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NS(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C21H17N3O3S/c1-14-6-8-15(9-7-14)20(25)24-28(26)23-17-12-10-16(11-13-17)21-22-18-4-2-3-5-19(18)27-21/h2-13,23H,1H3,(H,24,25)
InChIKeyMXTIDKJPRSREGU-UHFFFAOYSA-N
XLogP4.22
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-benzamidophenyl)sulfinamoyl-4-methylbenzamide
CID 3477957
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
S-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino] 4-methylbenzenecarbothioate
CID 22301509
N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 23100777
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
4-(acetamidomethyl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]benzamide
CID 46691878
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16580992
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 41363687

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide (CID 171987601) is N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide is Cc1ccc(C(=O)NS(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide?
The InChIKey is MXTIDKJPRSREGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-14-6-8-15(9-7-14)20(25)24-28(26)23-17-12-10-16(11-13-17)21-22-18-4-2-3-5-19(18)27-21/h2-13,23H,1H3,(H,24,25).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide has a molecular weight of 391.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]sulfinamoyl-4-methylbenzamide is sourced from PubChem (CID 171987601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).