N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide

C27H32N4O3S2 — CID 57390958

IUPACN-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide
SMILESCCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
InChIInChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
InChIKeyYIEVWZCZMDYKQH-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.89
Rot. Bonds9

About N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide

N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide (PubChem CID 57390958) has the molecular formula C27H32N4O3S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide
PubChem CID57390958
Molecular FormulaC27H32N4O3S2
Molecular Weight524.71 g/mol
Exact Mass524.19
IUPAC NameN-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide
SMILESCCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
InChIInChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
InChIKeyYIEVWZCZMDYKQH-UHFFFAOYSA-N
XLogP5.89
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide (CID 57390958) is N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide is CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1.
What is the InChIKey of N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide?
The InChIKey is YIEVWZCZMDYKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3.
What are the key properties of N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide?
N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide has a molecular weight of 524.71 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylmethyl)-2-[(5-ethoxy-2-pyridinyl)methyl]benzimidazol-5-yl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 57390958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).