2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide

C28H27Cl2N3O5S — CID 133255712

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H27Cl2N3O5S/c1-2-14-31-27(35)24(15-19-8-4-3-5-9-19)32(17-20-12-13-21(29)16-23(20)30)26(34)18-33-28(36)22-10-6-7-11-25(22)39(33,37)38/h3-13,16,24H,2,14-15,17-18H2,1H3,(H,31,35)
InChIKeyCDPCJARXGXSWMP-UHFFFAOYSA-N
MW588.51 g/mol
LogP4.30
Rot. Bonds10

About 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133255712) has the molecular formula C28H27Cl2N3O5S and a molecular weight of 588.51 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133255712
Molecular FormulaC28H27Cl2N3O5S
Molecular Weight588.51 g/mol
Exact Mass587.10
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H27Cl2N3O5S/c1-2-14-31-27(35)24(15-19-8-4-3-5-9-19)32(17-20-12-13-21(29)16-23(20)30)26(34)18-33-28(36)22-10-6-7-11-25(22)39(33,37)38/h3-13,16,24H,2,14-15,17-18H2,1H3,(H,31,35)
InChIKeyCDPCJARXGXSWMP-UHFFFAOYSA-N
XLogP4.30
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.51
LogP ≤ 54.30
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
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100687468
2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635335
2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192458
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 133148265
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 133262756
(2S)-N-butyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100595131
2-[(2,4-dichlorophenyl)methyl-(3,3-diphenylpropanoyl)amino]-3-phenyl-N-propylpropanamide
CID 133255789
(2R)-2-[(3-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100667961
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100658104
(2R)-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100501649
(2S)-N-methyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100670399

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 133255712) is 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is CDPCJARXGXSWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5S/c1-2-14-31-27(35)24(15-19-8-4-3-5-9-19)32(17-20-12-13-21(29)16-23(20)30)26(34)18-33-28(36)22-10-6-7-11-25(22)39(33,37)38/h3-13,16,24H,2,14-15,17-18H2,1H3,(H,31,35).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 588.51 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133255712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).