N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide

C16H17ClN2O3S — CID 17407014

IUPACN-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide
SMILESO=C(CCNC(=O)c1ccco1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O3S/c17-12-3-5-13(6-4-12)23-11-9-18-15(20)7-8-19-16(21)14-2-1-10-22-14/h1-6,10H,7-9,11H2,(H,18,20)(H,19,21)
InChIKeyUXKCZLXDFAGTDM-UHFFFAOYSA-N
MW352.84 g/mol
LogP2.96
Rot. Bonds8

About N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide

N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide (PubChem CID 17407014) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide
PubChem CID17407014
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC NameN-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide
SMILESO=C(CCNC(=O)c1ccco1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O3S/c17-12-3-5-13(6-4-12)23-11-9-18-15(20)7-8-19-16(21)14-2-1-10-22-14/h1-6,10H,7-9,11H2,(H,18,20)(H,19,21)
InChIKeyUXKCZLXDFAGTDM-UHFFFAOYSA-N
XLogP2.96
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(4-fluorophenyl)sulfanylpropanoylamino]ethyl]furan-2-carboxamide
CID 34445616
N-[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]furan-2-carboxamide
CID 18159774
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 4805945
N-[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]ethyl]furan-2-carboxamide
CID 34452082
N-[3-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 110004386
N-[2-(3-chloropropanoylamino)ethyl]furan-2-carboxamide
CID 108571149
N-[2-(3-aminopropanoylamino)ethyl]furan-2-carboxamide;hydrochloride
CID 119278257
N-[2-[(2-phenylsulfanylacetyl)amino]ethyl]furan-2-carboxamide
CID 34266144
N-[2-[(2-chloroacetyl)amino]ethyl]furan-2-carboxamide
CID 108571159
N-[4-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-4-oxobutyl]furan-2-carboxamide
CID 31727361
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-phenylphenyl)acetamide
CID 100514943
3-(furan-2-carbonylamino)propanoic acid
CID 762504

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide (CID 17407014) is N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide is O=C(CCNC(=O)c1ccco1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide?
The InChIKey is UXKCZLXDFAGTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c17-12-3-5-13(6-4-12)23-11-9-18-15(20)7-8-19-16(21)14-2-1-10-22-14/h1-6,10H,7-9,11H2,(H,18,20)(H,19,21).
What are the key properties of N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide?
N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 352.84 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 17407014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).