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

C30H31Cl2N3O5S — CID 133151000

About 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

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 (PubChem CID 133151000) has the molecular formula C30H31Cl2N3O5S and a molecular weight of 616.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 133151000
• Molecular Formula: C30H31Cl2N3O5S
• Molecular Weight: 616.57 g/mol
• Exact Mass: 615.14
• IUPAC Name: 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
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C30H31Cl2N3O5S/c1-20(2)33-29(37)26(18-21-9-4-3-5-10-21)34(19-22-14-15-24(31)25(32)17-22)28(36)13-8-16-35-30(38)23-11-6-7-12-27(23)41(35,39)40/h3-7,9-12,14-15,17,20,26H,8,13,16,18-19H2,1-2H3,(H,33,37)
• InChIKey: QRIGIRQNIPTTSO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of 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?

The InChIKey is QRIGIRQNIPTTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O5S/c1-20(2)33-29(37)26(18-21-9-4-3-5-10-21)34(19-22-14-15-24(31)25(32)17-22)28(36)13-8-16-35-30(38)23-11-6-7-12-27(23)41(35,39)40/h3-7,9-12,14-15,17,20,26H,8,13,16,18-19H2,1-2H3,(H,33,37).

What are the key properties of 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?

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 has a molecular weight of 616.57 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 133151000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).