N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide

C27H37N3O4S — CID 24992302

IUPACN-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
SMILESCC(C)CN(CCCN(Cc1ccccn1)S(=O)(=O)c1ccc2occc2c1)C(=O)CC(C)(C)C
InChIInChI=1S/C27H37N3O4S/c1-21(2)19-29(26(31)18-27(3,4)5)14-8-15-30(20-23-9-6-7-13-28-23)35(32,33)24-10-11-25-22(17-24)12-16-34-25/h6-7,9-13,16-17,21H,8,14-15,18-20H2,1-5H3
InChIKeyOKJOBCATTQHWAR-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.33
Rot. Bonds11

About N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide

N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide (PubChem CID 24992302) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound NameN-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
PubChem CID24992302
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC NameN-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
SMILESCC(C)CN(CCCN(Cc1ccccn1)S(=O)(=O)c1ccc2occc2c1)C(=O)CC(C)(C)C
InChIInChI=1S/C27H37N3O4S/c1-21(2)19-29(26(31)18-27(3,4)5)14-8-15-30(20-23-9-6-7-13-28-23)35(32,33)24-10-11-25-22(17-24)12-16-34-25/h6-7,9-13,16-17,21H,8,14-15,18-20H2,1-5H3
InChIKeyOKJOBCATTQHWAR-UHFFFAOYSA-N
XLogP5.33
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The IUPAC name of N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide (CID 24992302) is N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide.
What is the SMILES notation for N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The canonical SMILES for N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide is CC(C)CN(CCCN(Cc1ccccn1)S(=O)(=O)c1ccc2occc2c1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
The InChIKey is OKJOBCATTQHWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-21(2)19-29(26(31)18-27(3,4)5)14-8-15-30(20-23-9-6-7-13-28-23)35(32,33)24-10-11-25-22(17-24)12-16-34-25/h6-7,9-13,16-17,21H,8,14-15,18-20H2,1-5H3.
What are the key properties of N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide?
N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide has a molecular weight of 499.68 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-2-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 24992302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).