N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide

C28H33ClN2O4S2 — CID 171777057

IUPACN-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESCCCNS(=O)(=O)c1ccc(-c2cccc(CN(Cc3cc(Cl)ccc3OCCC)C(=O)C3CC3)c2)s1
InChIInChI=1S/C28H33ClN2O4S2/c1-3-14-30-37(33,34)27-13-12-26(36-27)22-7-5-6-20(16-22)18-31(28(32)21-8-9-21)19-23-17-24(29)10-11-25(23)35-15-4-2/h5-7,10-13,16-17,21,30H,3-4,8-9,14-15,18-19H2,1-2H3
InChIKeyAEMDKJMIXADIBS-UHFFFAOYSA-N
MW561.17 g/mol
LogP6.48
Rot. Bonds13

About N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide

N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 171777057) has the molecular formula C28H33ClN2O4S2 and a molecular weight of 561.17 g/mol. Its IUPAC name is N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID171777057
Molecular FormulaC28H33ClN2O4S2
Molecular Weight561.17 g/mol
Exact Mass560.16
IUPAC NameN-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESCCCNS(=O)(=O)c1ccc(-c2cccc(CN(Cc3cc(Cl)ccc3OCCC)C(=O)C3CC3)c2)s1
InChIInChI=1S/C28H33ClN2O4S2/c1-3-14-30-37(33,34)27-13-12-26(36-27)22-7-5-6-20(16-22)18-31(28(32)21-8-9-21)19-23-17-24(29)10-11-25(23)35-15-4-2/h5-7,10-13,16-17,21,30H,3-4,8-9,14-15,18-19H2,1-2H3
InChIKeyAEMDKJMIXADIBS-UHFFFAOYSA-N
XLogP6.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.17
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide (CID 171777057) is N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide is CCCNS(=O)(=O)c1ccc(-c2cccc(CN(Cc3cc(Cl)ccc3OCCC)C(=O)C3CC3)c2)s1.
What is the InChIKey of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is AEMDKJMIXADIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4S2/c1-3-14-30-37(33,34)27-13-12-26(36-27)22-7-5-6-20(16-22)18-31(28(32)21-8-9-21)19-23-17-24(29)10-11-25(23)35-15-4-2/h5-7,10-13,16-17,21,30H,3-4,8-9,14-15,18-19H2,1-2H3.
What are the key properties of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide?
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 561.17 g/mol, XLogP of 6.48, 13 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-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 171777057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).