2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide

C29H36N4O3S — CID 45488762

IUPAC2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
SMILESCC(C)CN(C(C(=O)NC(CN1CCCC1)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C29H36N4O3S/c1-23(2)21-33(37(35,36)27-17-9-10-18-30-27)28(25-15-7-4-8-16-25)29(34)31-26(22-32-19-11-12-20-32)24-13-5-3-6-14-24/h3-10,13-18,23,26,28H,11-12,19-22H2,1-2H3,(H,31,34)
InChIKeyOETBQCBQJIIUAV-UHFFFAOYSA-N
MW520.70 g/mol
LogP4.42
Rot. Bonds11

About 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide

2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 45488762) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
PubChem CID45488762
Molecular FormulaC29H36N4O3S
Molecular Weight520.70 g/mol
Exact Mass520.25
IUPAC Name2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
SMILESCC(C)CN(C(C(=O)NC(CN1CCCC1)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C29H36N4O3S/c1-23(2)21-33(37(35,36)27-17-9-10-18-30-27)28(25-15-7-4-8-16-25)29(34)31-26(22-32-19-11-12-20-32)24-13-5-3-6-14-24/h3-10,13-18,23,26,28H,11-12,19-22H2,1-2H3,(H,31,34)
InChIKeyOETBQCBQJIIUAV-UHFFFAOYSA-N
XLogP4.42
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide (CID 45488762) is 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide is CC(C)CN(C(C(=O)NC(CN1CCCC1)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is OETBQCBQJIIUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-23(2)21-33(37(35,36)27-17-9-10-18-30-27)28(25-15-7-4-8-16-25)29(34)31-26(22-32-19-11-12-20-32)24-13-5-3-6-14-24/h3-10,13-18,23,26,28H,11-12,19-22H2,1-2H3,(H,31,34).
What are the key properties of 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide?
2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 520.70 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 45488762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).