5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide

C20H25N5O3S2 — CID 122294759

IUPAC5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NCCNc2nc(C)cc(Nc3ccc(OC)cc3)n2)s1
InChIInChI=1S/C20H25N5O3S2/c1-4-17-9-10-19(29-17)30(26,27)22-12-11-21-20-23-14(2)13-18(25-20)24-15-5-7-16(28-3)8-6-15/h5-10,13,22H,4,11-12H2,1-3H3,(H2,21,23,24,25)
InChIKeyPQRAERJGOCYYOD-UHFFFAOYSA-N
MW447.59 g/mol
LogP3.55
Rot. Bonds10

About 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide

5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide (PubChem CID 122294759) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
PubChem CID122294759
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)NCCNc2nc(C)cc(Nc3ccc(OC)cc3)n2)s1
InChIInChI=1S/C20H25N5O3S2/c1-4-17-9-10-19(29-17)30(26,27)22-12-11-21-20-23-14(2)13-18(25-20)24-15-5-7-16(28-3)8-6-15/h5-10,13,22H,4,11-12H2,1-3H3,(H2,21,23,24,25)
InChIKeyPQRAERJGOCYYOD-UHFFFAOYSA-N
XLogP3.55
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075422
5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325163
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 122294781
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122287141
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]thiophene-2-sulfonamide
CID 113098193
5-ethyl-N-(4-methoxyphenyl)thiophene-2-sulfonamide
CID 47309103
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325526
4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide (CID 122294759) is 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)NCCNc2nc(C)cc(Nc3ccc(OC)cc3)n2)s1.
What is the InChIKey of 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide?
The InChIKey is PQRAERJGOCYYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-4-17-9-10-19(29-17)30(26,27)22-12-11-21-20-23-14(2)13-18(25-20)24-15-5-7-16(28-3)8-6-15/h5-10,13,22H,4,11-12H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide?
5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide has a molecular weight of 447.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122294759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).