N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide

C31H33ClN2O4S2 — CID 171777081

IUPACN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide
SMILESCCCNS(=O)(=O)c1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIInChI=1S/C31H33ClN2O4S2/c1-3-16-33-40(36,37)27-12-9-24(10-13-27)28-7-5-6-8-29(28)34(31(35)19-23-15-18-39-22-23)21-25-20-26(32)11-14-30(25)38-17-4-2/h5-15,18,20,22,33H,3-4,16-17,19,21H2,1-2H3
InChIKeyOTZXCUSDGCWVEA-UHFFFAOYSA-N
MW597.20 g/mol
LogP7.32
Rot. Bonds13

About N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide

N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide (PubChem CID 171777081) has the molecular formula C31H33ClN2O4S2 and a molecular weight of 597.20 g/mol. Its IUPAC name is N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide
PubChem CID171777081
Molecular FormulaC31H33ClN2O4S2
Molecular Weight597.20 g/mol
Exact Mass596.16
IUPAC NameN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide
SMILESCCCNS(=O)(=O)c1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1
InChIInChI=1S/C31H33ClN2O4S2/c1-3-16-33-40(36,37)27-12-9-24(10-13-27)28-7-5-6-8-29(28)34(31(35)19-23-15-18-39-22-23)21-25-20-26(32)11-14-30(25)38-17-4-2/h5-15,18,20,22,33H,3-4,16-17,19,21H2,1-2H3
InChIKeyOTZXCUSDGCWVEA-UHFFFAOYSA-N
XLogP7.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.20
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide
CID 171777079
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[5-phenyl-2-(propylsulfamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 175565321
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-N-(2-ethylphenyl)acetamide
CID 113058359
N-[(5-chloro-2-nitrophenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
CID 164848770
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide
CID 155533781
(2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 155295005
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9182964
N-(5-chloro-2-propoxyphenyl)-4-(ethylsulfamoyl)benzamide
CID 87047072
N-propyl-4-(2-thiophen-3-ylethylamino)benzenesulfonamide
CID 61474553
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
2-(5-chloro-2-propoxyphenyl)-N-methylethanamine
CID 82550114
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100593317

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide (CID 171777081) is N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide is CCCNS(=O)(=O)c1ccc(-c2ccccc2N(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1.
What is the InChIKey of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide?
The InChIKey is OTZXCUSDGCWVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4S2/c1-3-16-33-40(36,37)27-12-9-24(10-13-27)28-7-5-6-8-29(28)34(31(35)19-23-15-18-39-22-23)21-25-20-26(32)11-14-30(25)38-17-4-2/h5-15,18,20,22,33H,3-4,16-17,19,21H2,1-2H3.
What are the key properties of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide?
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide has a molecular weight of 597.20 g/mol, XLogP of 7.32, 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-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 171777081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).