N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

C29H25N3O4S2 — CID 21169188

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C29H25N3O4S2/c1-19-7-17-25(18-8-19)38(34,35)32-23-13-15-24(16-14-23)37-20(2)28(33)30-22-11-9-21(10-12-22)29-31-26-5-3-4-6-27(26)36-29/h3-18,20,32H,1-2H3,(H,30,33)
InChIKeyVKYQNFKFMBPILB-UHFFFAOYSA-N
MW543.67 g/mol
LogP6.72
Rot. Bonds8

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (PubChem CID 21169188) has the molecular formula C29H25N3O4S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
PubChem CID21169188
Molecular FormulaC29H25N3O4S2
Molecular Weight543.67 g/mol
Exact Mass543.13
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C29H25N3O4S2/c1-19-7-17-25(18-8-19)38(34,35)32-23-13-15-24(16-14-23)37-20(2)28(33)30-22-11-9-21(10-12-22)29-31-26-5-3-4-6-27(26)36-29/h3-18,20,32H,1-2H3,(H,30,33)
InChIKeyVKYQNFKFMBPILB-UHFFFAOYSA-N
XLogP6.72
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 23100777
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 22781714
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 21167345
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 23101518
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 25045380
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55493163
N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide
CID 21168101
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-phenylpropanamide
CID 22776010
(2S)-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126184839
(2S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126187597
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316319

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide (CID 21169188) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is Cc1ccc(S(=O)(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
The InChIKey is VKYQNFKFMBPILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S2/c1-19-7-17-25(18-8-19)38(34,35)32-23-13-15-24(16-14-23)37-20(2)28(33)30-22-11-9-21(10-12-22)29-31-26-5-3-4-6-27(26)36-29/h3-18,20,32H,1-2H3,(H,30,33).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide has a molecular weight of 543.67 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 21169188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).