(E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide

C17H21N5O3S — CID 131924333

IUPAC(E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCCCNC(=O)/C=C/c2cnc(N)nc2)cc1
InChIInChI=1S/C17H21N5O3S/c1-13-3-6-15(7-4-13)26(24,25)22-10-2-9-19-16(23)8-5-14-11-20-17(18)21-12-14/h3-8,11-12,22H,2,9-10H2,1H3,(H,19,23)(H2,18,20,21)/b8-5+
InChIKeyPRFCAFRSRVRAHX-VMPITWQZSA-N
MW375.45 g/mol
LogP0.87
Rot. Bonds8

About (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide

(E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide (PubChem CID 131924333) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide
PubChem CID131924333
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name(E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCCCNC(=O)/C=C/c2cnc(N)nc2)cc1
InChIInChI=1S/C17H21N5O3S/c1-13-3-6-15(7-4-13)26(24,25)22-10-2-9-19-16(23)8-5-14-11-20-17(18)21-12-14/h3-8,11-12,22H,2,9-10H2,1H3,(H,19,23)(H2,18,20,21)/b8-5+
InChIKeyPRFCAFRSRVRAHX-VMPITWQZSA-N
XLogP0.87
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
5-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-1,3-oxazole-4-carboxamide
CID 74245279
(E)-3-phenyl-N-[3-(pyridin-2-ylsulfonylamino)propyl]prop-2-enamide
CID 10246976
(E)-3-(2-aminopyrimidin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 131921982
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
CID 131908004
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
(E)-3-(2-aminopyrimidin-5-yl)-N-(3-cyclopentylpropyl)prop-2-enamide
CID 131946890
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
3-(4-methylphenyl)-N-pentylprop-2-enamide
CID 3568321
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 11702689

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide (CID 131924333) is (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide is Cc1ccc(S(=O)(=O)NCCCNC(=O)/C=C/c2cnc(N)nc2)cc1.
What is the InChIKey of (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide?
The InChIKey is PRFCAFRSRVRAHX-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-13-3-6-15(7-4-13)26(24,25)22-10-2-9-19-16(23)8-5-14-11-20-17(18)21-12-14/h3-8,11-12,22H,2,9-10H2,1H3,(H,19,23)(H2,18,20,21)/b8-5+.
What are the key properties of (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide?
(E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide has a molecular weight of 375.45 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-aminopyrimidin-5-yl)-N-[3-[(4-methylphenyl)sulfonylamino]propyl]prop-2-enamide is sourced from PubChem (CID 131924333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).