(E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide

C16H22ClN5O3S — CID 172540621

IUPAC(E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide
SMILESCS(=O)(=O)Nc1cc(Cl)cc(NC(=O)C(/C=N/C2CCNCC2)=C/N)c1
InChIInChI=1S/C16H22ClN5O3S/c1-26(24,25)22-15-7-12(17)6-14(8-15)21-16(23)11(9-18)10-20-13-2-4-19-5-3-13/h6-10,13,19,22H,2-5,18H2,1H3,(H,21,23)/b11-9+,20-10+
InChIKeyXVQPYKRTTPGSMF-CQTMHWHQSA-N
MW399.90 g/mol
LogP1.32
Rot. Bonds6

About (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide

(E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide (PubChem CID 172540621) has the molecular formula C16H22ClN5O3S and a molecular weight of 399.90 g/mol. Its IUPAC name is (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide
PubChem CID172540621
Molecular FormulaC16H22ClN5O3S
Molecular Weight399.90 g/mol
Exact Mass399.11
IUPAC Name(E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide
SMILESCS(=O)(=O)Nc1cc(Cl)cc(NC(=O)C(/C=N/C2CCNCC2)=C/N)c1
InChIInChI=1S/C16H22ClN5O3S/c1-26(24,25)22-15-7-12(17)6-14(8-15)21-16(23)11(9-18)10-20-13-2-4-19-5-3-13/h6-10,13,19,22H,2-5,18H2,1H3,(H,21,23)/b11-9+,20-10+
InChIKeyXVQPYKRTTPGSMF-CQTMHWHQSA-N
XLogP1.32
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide (CID 172540621) is (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide is CS(=O)(=O)Nc1cc(Cl)cc(NC(=O)C(/C=N/C2CCNCC2)=C/N)c1.
What is the InChIKey of (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide?
The InChIKey is XVQPYKRTTPGSMF-CQTMHWHQSA-N. The full InChI is InChI=1S/C16H22ClN5O3S/c1-26(24,25)22-15-7-12(17)6-14(8-15)21-16(23)11(9-18)10-20-13-2-4-19-5-3-13/h6-10,13,19,22H,2-5,18H2,1H3,(H,21,23)/b11-9+,20-10+.
What are the key properties of (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide?
(E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide has a molecular weight of 399.90 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[3-chloro-5-(methanesulfonamido)phenyl]-2-(piperidin-4-yliminomethyl)prop-2-enamide is sourced from PubChem (CID 172540621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).