2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H28ClN3O5S — CID 133192458

IUPAC2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H28ClN3O5S/c1-19(2)30-27(34)24(16-20-10-4-3-5-11-20)31(17-21-12-6-8-14-23(21)29)26(33)18-32-28(35)22-13-7-9-15-25(22)38(32,36)37/h3-15,19,24H,16-18H2,1-2H3,(H,30,34)
InChIKeyXTTLKDIDQJTPAN-UHFFFAOYSA-N
MW554.07 g/mol
LogP3.65
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133192458) has the molecular formula C28H28ClN3O5S and a molecular weight of 554.07 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133192458
Molecular FormulaC28H28ClN3O5S
Molecular Weight554.07 g/mol
Exact Mass553.14
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H28ClN3O5S/c1-19(2)30-27(34)24(16-20-10-4-3-5-11-20)31(17-21-12-6-8-14-23(21)29)26(33)18-32-28(35)22-13-7-9-15-25(22)38(32,36)37/h3-15,19,24H,16-18H2,1-2H3,(H,30,34)
InChIKeyXTTLKDIDQJTPAN-UHFFFAOYSA-N
XLogP3.65
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.07
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531715
(2R)-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544823
2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255712
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 132945117
(2S)-N-methyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100670399
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100554220
(2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100539141
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100708272
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100660615
N-[(2-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133262607
N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133151000
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133148016

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133192458) is 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is XTTLKDIDQJTPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O5S/c1-19(2)30-27(34)24(16-20-10-4-3-5-11-20)31(17-21-12-6-8-14-23(21)29)26(33)18-32-28(35)22-13-7-9-15-25(22)38(32,36)37/h3-15,19,24H,16-18H2,1-2H3,(H,30,34).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 554.07 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133192458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).