N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide

C27H38N2O3S — CID 42663193

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide
SMILESCCCCCN(Cc1cccn1Cc1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C27H38N2O3S/c1-4-5-9-17-29(20-24-13-10-16-28(24)19-22-11-7-6-8-12-22)33(31,32)21-27-15-14-23(18-25(27)30)26(27,2)3/h6-8,10-13,16,23H,4-5,9,14-15,17-21H2,1-3H3
InChIKeyCQJWQXGKZYGZEN-UHFFFAOYSA-N
MW470.68 g/mol
LogP5.25
Rot. Bonds11

About N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide

N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide (PubChem CID 42663193) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide
PubChem CID42663193
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide
SMILESCCCCCN(Cc1cccn1Cc1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C27H38N2O3S/c1-4-5-9-17-29(20-24-13-10-16-28(24)19-22-11-7-6-8-12-22)33(31,32)21-27-15-14-23(18-25(27)30)26(27,2)3/h6-8,10-13,16,23H,4-5,9,14-15,17-21H2,1-3H3
InChIKeyCQJWQXGKZYGZEN-UHFFFAOYSA-N
XLogP5.25
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide (CID 42663193) is N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide is CCCCCN(Cc1cccn1Cc1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide?
The InChIKey is CQJWQXGKZYGZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-4-5-9-17-29(20-24-13-10-16-28(24)19-22-11-7-6-8-12-22)33(31,32)21-27-15-14-23(18-25(27)30)26(27,2)3/h6-8,10-13,16,23H,4-5,9,14-15,17-21H2,1-3H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide?
N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide has a molecular weight of 470.68 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-pentylmethanesulfonamide is sourced from PubChem (CID 42663193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).