(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

C18H15N5O5S2 — CID 2147444

IUPAC(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)cc2)n1
InChIInChI=1S/C18H15N5O5S2/c1-12-10-11-19-18(20-12)22-30(27,28)15-6-2-13(3-7-15)21-16(24)8-4-14-5-9-17(29-14)23(25)26/h2-11H,1H3,(H,21,24)(H,19,20,22)/b8-4+
InChIKeyXTCFYUHKBHMFAG-XBXARRHUSA-N
MW445.48 g/mol
LogP3.21
Rot. Bonds7

About (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 2147444) has the molecular formula C18H15N5O5S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID2147444
Molecular FormulaC18H15N5O5S2
Molecular Weight445.48 g/mol
Exact Mass445.05
IUPAC Name(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)cc2)n1
InChIInChI=1S/C18H15N5O5S2/c1-12-10-11-19-18(20-12)22-30(27,28)15-6-2-13(3-7-15)21-16(24)8-4-14-5-9-17(29-14)23(25)26/h2-11H,1H3,(H,21,24)(H,19,20,22)/b8-4+
InChIKeyXTCFYUHKBHMFAG-XBXARRHUSA-N
XLogP3.21
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 2147444) is (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)cc2)n1.
What is the InChIKey of (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is XTCFYUHKBHMFAG-XBXARRHUSA-N. The full InChI is InChI=1S/C18H15N5O5S2/c1-12-10-11-19-18(20-12)22-30(27,28)15-6-2-13(3-7-15)21-16(24)8-4-14-5-9-17(29-14)23(25)26/h2-11H,1H3,(H,21,24)(H,19,20,22)/b8-4+.
What are the key properties of (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 445.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 2147444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).