butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C20H24N2O4S2 — CID 11407509

IUPACbutyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C20H24N2O4S2/c1-4-5-10-26-20(23)22-28(24,25)19-18(12-17(27-19)11-14(2)3)16-8-6-15(13-21)7-9-16/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,22,23)
InChIKeyOCJDVNYKMFSTJJ-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.70
Rot. Bonds8

About butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 11407509) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID11407509
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Namebutyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C20H24N2O4S2/c1-4-5-10-26-20(23)22-28(24,25)19-18(12-17(27-19)11-14(2)3)16-8-6-15(13-21)7-9-16/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,22,23)
InChIKeyOCJDVNYKMFSTJJ-UHFFFAOYSA-N
XLogP4.70
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Butyloxycarbonyl-3-[4-(thiophene-3-ylmethyl)-phenyl]-5-iso-butylthiophene-2-sulfonamide
CID 10051309
butyl N-[3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11179882
butyl N-[3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11316477
N-butyloxycarbonyl-3-[4-(carbamoylmethyl)phenyl]-5-iso-butylthiophene-2-sulfonamide
CID 44437998
butyl N-[3-[(4-cyanophenyl)methyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11373911
N-butyloxycarbonyl-3-[4-(dimethylaminomethyl)phenyl]-5-iso-butylthiophene-2-sulfonamide
CID 44437987
butyl N-[3-[4-[[cyanomethyl(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 44437988
N-(t-butyl)-3-(4-cyanobenzyl)-5-isobutylthiophene-2-sulfonamide
CID 11153527
N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
CID 11165225
N-tert-butyl-3-(4-cyanophenyl)-5-(2-methylpropyl)thiophene-2-sulfonamide
CID 11303415
butyl N-[3-(4-iodophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 49788035

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 11407509) is butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C#N)cc1.
What is the InChIKey of butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is OCJDVNYKMFSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-4-5-10-26-20(23)22-28(24,25)19-18(12-17(27-19)11-14(2)3)16-8-6-15(13-21)7-9-16/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,22,23).
What are the key properties of butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 420.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-(4-cyanophenyl)-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 11407509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).