N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide

C26H27ClN2O5S — CID 155533781

IUPACN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccoc2)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-3-13-28-35(31,32)24-8-5-20(6-9-24)11-14-29(26(30)21-12-16-33-19-21)18-22-17-23(27)7-10-25(22)34-15-4-2/h1,5-10,12,16-17,19,28H,4,11,13-15,18H2,2H3
InChIKeyQFFCTFNSYVNQRC-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.52
Rot. Bonds12

About N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide

N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide (PubChem CID 155533781) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide
PubChem CID155533781
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC NameN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccoc2)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-3-13-28-35(31,32)24-8-5-20(6-9-24)11-14-29(26(30)21-12-16-33-19-21)18-22-17-23(27)7-10-25(22)34-15-4-2/h1,5-10,12,16-17,19,28H,4,11,13-15,18H2,2H3
InChIKeyQFFCTFNSYVNQRC-UHFFFAOYSA-N
XLogP4.52
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 155295005
5-chloro-2-(hydroxymethyl)-N-[2-[4-(methylsulfamoyl)phenyl]ethyl]benzamide;N-[[5-chloro-2-(hydroxymethyl)phenyl]methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]prop-2-enamide
CID 167558007
N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
CID 164848770
2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide
CID 171777079
N-benzyl-N-propyl-4-(prop-2-ynylsulfamoyl)benzamide
CID 31741575
(2S)-2-amino-N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 164848783
4-[2-[(5-chloro-2-propoxyphenyl)methyl-methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide;pyrrolidine-2-carbaldehyde
CID 155579083
N-[(4-chlorophenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33313792
N-(5-chloro-2-propoxyphenyl)-4-(ethylsulfamoyl)benzamide
CID 87047072
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191082
N,N-dipropyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 38550193
N-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]-N-[2-[4-[(4-methoxyphenyl)methylsulfamoyl]phenyl]ethyl]-2-phenylacetamide;N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[2-[4-[(4-methoxyphenyl)methylsulfamoyl]phenyl]ethyl]-2-phenylacetamide
CID 167678238

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide?
The IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide (CID 155533781) is N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide?
The canonical SMILES for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2ccoc2)cc1.
What is the InChIKey of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide?
The InChIKey is QFFCTFNSYVNQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-3-13-28-35(31,32)24-8-5-20(6-9-24)11-14-29(26(30)21-12-16-33-19-21)18-22-17-23(27)7-10-25(22)34-15-4-2/h1,5-10,12,16-17,19,28H,4,11,13-15,18H2,2H3.
What are the key properties of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide?
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide is sourced from PubChem (CID 155533781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).