butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C33H37N3O5S2 — CID 11157855

IUPACbutyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H37N3O5S2/c1-4-5-18-41-33(38)35-43(39,40)32-30(20-29(42-32)19-24(2)3)27-15-13-25(14-16-27)22-36(23-26-10-9-17-34-21-26)31(37)28-11-7-6-8-12-28/h6-17,20-21,24H,4-5,18-19,22-23H2,1-3H3,(H,35,38)
InChIKeyILERKHOBRVOFBH-UHFFFAOYSA-N
MW619.81 g/mol
LogP7.07
Rot. Bonds13

About butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11157855) has the molecular formula C33H37N3O5S2 and a molecular weight of 619.81 g/mol. Its IUPAC name is butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID11157855
Molecular FormulaC33H37N3O5S2
Molecular Weight619.81 g/mol
Exact Mass619.22
IUPAC Namebutyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H37N3O5S2/c1-4-5-18-41-33(38)35-43(39,40)32-30(20-29(42-32)19-24(2)3)27-15-13-25(14-16-27)22-36(23-26-10-9-17-34-21-26)31(37)28-11-7-6-8-12-28/h6-17,20-21,24H,4-5,18-19,22-23H2,1-3H3,(H,35,38)
InChIKeyILERKHOBRVOFBH-UHFFFAOYSA-N
XLogP7.07
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11157855) is butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(Cc2cccnc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is ILERKHOBRVOFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5S2/c1-4-5-18-41-33(38)35-43(39,40)32-30(20-29(42-32)19-24(2)3)27-15-13-25(14-16-27)22-36(23-26-10-9-17-34-21-26)31(37)28-11-7-6-8-12-28/h6-17,20-21,24H,4-5,18-19,22-23H2,1-3H3,(H,35,38).
What are the key properties of butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 619.81 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[4-[[benzoyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11157855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).