N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide

C28H30N2O4S2 — CID 16939075

About N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide

N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 16939075) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 16939075
• Molecular Formula: C28H30N2O4S2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C28H30N2O4S2/c1-20(2)24-11-7-12-25-27(24)29-28(35-25)30(19-21-9-5-4-6-10-21)26(31)13-8-18-36(32,33)23-16-14-22(34-3)15-17-23/h4-7,9-12,14-17,20H,8,13,18-19H2,1-3H3
• InChIKey: RFDRNOBQNUTCKF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (CID 16939075) is N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1.

What is the InChIKey of N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is RFDRNOBQNUTCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c1-20(2)24-11-7-12-25-27(24)29-28(35-25)30(19-21-9-5-4-6-10-21)26(31)13-8-18-36(32,33)23-16-14-22(34-3)15-17-23/h4-7,9-12,14-17,20H,8,13,18-19H2,1-3H3.

What are the key properties of N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?

N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 522.69 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 16939075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).