N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide

C27H31Cl2N3O5S — CID 132632072

About N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide (PubChem CID 132632072) has the molecular formula C27H31Cl2N3O5S and a molecular weight of 580.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
• PubChem CID: 132632072
• Molecular Formula: C27H31Cl2N3O5S
• Molecular Weight: 580.53 g/mol
• Exact Mass: 579.14
• IUPAC Name: N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C27H31Cl2N3O5S/c1-2-23(26(34)30-18-9-4-3-5-10-18)31(17-20-21(28)12-8-13-22(20)29)25(33)15-16-32-27(35)19-11-6-7-14-24(19)38(32,36)37/h6-8,11-14,18,23H,2-5,9-10,15-17H2,1H3,(H,30,34)
• InChIKey: VCSXJKUBQTYEFA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.53
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The IUPAC name of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide (CID 132632072) is N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide.

What is the SMILES notation for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The canonical SMILES for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

The InChIKey is VCSXJKUBQTYEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O5S/c1-2-23(26(34)30-18-9-4-3-5-10-18)31(17-20-21(28)12-8-13-22(20)29)25(33)15-16-32-27(35)19-11-6-7-14-24(19)38(32,36)37/h6-8,11-14,18,23H,2-5,9-10,15-17H2,1H3,(H,30,34).

What are the key properties of N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide?

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide has a molecular weight of 580.53 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide is sourced from PubChem (CID 132632072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).