(E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide

C17H21ClN4O4S — CID 176644653

IUPAC(E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide
SMILESCS(=O)(=O)Nc1cc(Cl)cc(NC(=O)C(/C=C/N2CCCCC2=O)=C/N)c1
InChIInChI=1S/C17H21ClN4O4S/c1-27(25,26)21-15-9-13(18)8-14(10-15)20-17(24)12(11-19)5-7-22-6-3-2-4-16(22)23/h5,7-11,21H,2-4,6,19H2,1H3,(H,20,24)/b7-5+,12-11+
InChIKeyDJZHWKFDHRBBMA-MCZQWLMRSA-N
MW412.90 g/mol
LogP2.02
Rot. Bonds6

About (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide

(E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide (PubChem CID 176644653) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide.

Molecular Properties

Compound Name(E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide
PubChem CID176644653
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Name(E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide
SMILESCS(=O)(=O)Nc1cc(Cl)cc(NC(=O)C(/C=C/N2CCCCC2=O)=C/N)c1
InChIInChI=1S/C17H21ClN4O4S/c1-27(25,26)21-15-9-13(18)8-14(10-15)20-17(24)12(11-19)5-7-22-6-3-2-4-16(22)23/h5,7-11,21H,2-4,6,19H2,1H3,(H,20,24)/b7-5+,12-11+
InChIKeyDJZHWKFDHRBBMA-MCZQWLMRSA-N
XLogP2.02
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide?
The IUPAC name of (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide (CID 176644653) is (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide.
What is the SMILES notation for (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide?
The canonical SMILES for (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide is CS(=O)(=O)Nc1cc(Cl)cc(NC(=O)C(/C=C/N2CCCCC2=O)=C/N)c1.
What is the InChIKey of (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide?
The InChIKey is DJZHWKFDHRBBMA-MCZQWLMRSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-27(25,26)21-15-9-13(18)8-14(10-15)20-17(24)12(11-19)5-7-22-6-3-2-4-16(22)23/h5,7-11,21H,2-4,6,19H2,1H3,(H,20,24)/b7-5+,12-11+.
What are the key properties of (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide?
(E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide has a molecular weight of 412.90 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-(aminomethylidene)-N-[3-chloro-5-(methanesulfonamido)phenyl]-4-(2-oxopiperidin-1-yl)but-3-enamide is sourced from PubChem (CID 176644653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).