N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide

C29H40N4O6S2 — CID 146211301

About N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide

N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 146211301) has the molecular formula C29H40N4O6S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
• PubChem CID: 146211301
• Molecular Formula: C29H40N4O6S2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.24
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide
• SMILES: C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)N(CC(=O)N(C)C)Cc3ccc(C(C)(C)C)cc3)cc2)C1
• InChI: InChI=1S/C29H40N4O6S2/c1-7-40(36,37)30-18-23-16-17-33(20-23)41(38,39)26-14-10-24(11-15-26)28(35)32(21-27(34)31(5)6)19-22-8-12-25(13-9-22)29(2,3)4/h7-15,23,30H,1,16-21H2,2-6H3/t23-/m1/s1
• InChIKey: FZSWKCPXBJXGKH-HSZRJFAPSA-N
• XLogP: 2.79
• TPSA: 124.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide (CID 146211301) is N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide is C=CS(=O)(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)N(CC(=O)N(C)C)Cc3ccc(C(C)(C)C)cc3)cc2)C1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide?

The InChIKey is FZSWKCPXBJXGKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H40N4O6S2/c1-7-40(36,37)30-18-23-16-17-33(20-23)41(38,39)26-14-10-24(11-15-26)28(35)32(21-27(34)31(5)6)19-22-8-12-25(13-9-22)29(2,3)4/h7-15,23,30H,1,16-21H2,2-6H3/t23-/m1/s1.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide?

N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 604.80 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 146211301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).