N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

C21H21N5O3S2 — CID 59491615

IUPACN-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc2C)cc1
InChIInChI=1S/C21H21N5O3S2/c1-4-19(27)23-15-9-11-18(12-10-15)30-20-14(2)13-22-21(25-20)24-16-5-7-17(8-6-16)26-31(3,28)29/h4-13,26H,1H2,2-3H3,(H,23,27)(H,22,24,25)
InChIKeyVVFYUENKNWKFKK-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.18
Rot. Bonds8

About N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 59491615) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID59491615
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC NameN-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc2C)cc1
InChIInChI=1S/C21H21N5O3S2/c1-4-19(27)23-15-9-11-18(12-10-15)30-20-14(2)13-22-21(25-20)24-16-5-7-17(8-6-16)26-31(3,28)29/h4-13,26H,1H2,2-3H3,(H,23,27)(H,22,24,25)
InChIKeyVVFYUENKNWKFKK-UHFFFAOYSA-N
XLogP4.18
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (CID 59491615) is N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Sc2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc2C)cc1.
What is the InChIKey of N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is VVFYUENKNWKFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-4-19(27)23-15-9-11-18(12-10-15)30-20-14(2)13-22-21(25-20)24-16-5-7-17(8-6-16)26-31(3,28)29/h4-13,26H,1H2,2-3H3,(H,23,27)(H,22,24,25).
What are the key properties of N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 455.57 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 59491615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).