N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide

C26H24N5O3S2+ — CID 143728213

IUPACN-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2cc[nH+]c(Nc3cccc(S(=O)(=O)NCc4ccccc4)c3)n2)cc1
InChIInChI=1S/C26H23N5O3S2/c1-2-24(32)29-20-11-13-22(14-12-20)35-25-15-16-27-26(31-25)30-21-9-6-10-23(17-21)36(33,34)28-18-19-7-4-3-5-8-19/h2-17,28H,1,18H2,(H,29,32)(H,27,30,31)/p+1
InChIKeyVCQOFTRLDBXNAC-UHFFFAOYSA-O
MW518.64 g/mol
LogP4.39
Rot. Bonds10

About N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide

N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 143728213) has the molecular formula C26H24N5O3S2+ and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID143728213
Molecular FormulaC26H24N5O3S2+
Molecular Weight518.64 g/mol
Exact Mass518.13
IUPAC NameN-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2cc[nH+]c(Nc3cccc(S(=O)(=O)NCc4ccccc4)c3)n2)cc1
InChIInChI=1S/C26H23N5O3S2/c1-2-24(32)29-20-11-13-22(14-12-20)35-25-15-16-27-26(31-25)30-21-9-6-10-23(17-21)36(33,34)28-18-19-7-4-3-5-8-19/h2-17,28H,1,18H2,(H,29,32)(H,27,30,31)/p+1
InChIKeyVCQOFTRLDBXNAC-UHFFFAOYSA-O
XLogP4.39
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491600
4-[[[3-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 50912860
N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
1-[3-(benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231284
N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891
N-[4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]prop-2-enamide
CID 52939281
3-(benzylsulfamoyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]benzamide
CID 34424924
N-[4-(benzylsulfamoyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 4928932
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
N-[4-(benzenesulfonamidomethyl)phenyl]acetamide
CID 32683830
N-[4-(benzylsulfamoyl)phenyl]furan-2-carboxamide
CID 1315512
1-[4-(benzylsulfamoyl)phenyl]-3-phenylthiourea
CID 4928890

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide (CID 143728213) is N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Sc2cc[nH+]c(Nc3cccc(S(=O)(=O)NCc4ccccc4)c3)n2)cc1.
What is the InChIKey of N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is VCQOFTRLDBXNAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23N5O3S2/c1-2-24(32)29-20-11-13-22(14-12-20)35-25-15-16-27-26(31-25)30-21-9-6-10-23(17-21)36(33,34)28-18-19-7-4-3-5-8-19/h2-17,28H,1,18H2,(H,29,32)(H,27,30,31)/p+1.
What are the key properties of N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide?
N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 518.64 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 143728213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).