N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide

C20H26N2O2S2 — CID 11165225

IUPACN-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
SMILESCC(C)Cc1cc(-c2ccc(CC#N)cc2)c(S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C20H26N2O2S2/c1-14(2)12-17-13-18(16-8-6-15(7-9-16)10-11-21)19(25-17)26(23,24)22-20(3,4)5/h6-9,13-14,22H,10,12H2,1-5H3
InChIKeyULCDCHFTQWVPJS-UHFFFAOYSA-N
MW390.57 g/mol
LogP4.76
Rot. Bonds6

About N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide

N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide (PubChem CID 11165225) has the molecular formula C20H26N2O2S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
PubChem CID11165225
Molecular FormulaC20H26N2O2S2
Molecular Weight390.57 g/mol
Exact Mass390.14
IUPAC NameN-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
SMILESCC(C)Cc1cc(-c2ccc(CC#N)cc2)c(S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C20H26N2O2S2/c1-14(2)12-17-13-18(16-8-6-15(7-9-16)10-11-21)19(25-17)26(23,24)22-20(3,4)5/h6-9,13-14,22H,10,12H2,1-5H3
InChIKeyULCDCHFTQWVPJS-UHFFFAOYSA-N
XLogP4.76
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide (CID 11165225) is N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide is CC(C)Cc1cc(-c2ccc(CC#N)cc2)c(S(=O)(=O)NC(C)(C)C)s1.
What is the InChIKey of N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
The InChIKey is ULCDCHFTQWVPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S2/c1-14(2)12-17-13-18(16-8-6-15(7-9-16)10-11-21)19(25-17)26(23,24)22-20(3,4)5/h6-9,13-14,22H,10,12H2,1-5H3.
What are the key properties of N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide?
N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide has a molecular weight of 390.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-(cyanomethyl)phenyl]-5-(2-methylpropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 11165225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).