N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide

C28H33ClN2O4S — CID 66689748

IUPACN-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCNCCCc2ccc(OCCCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C28H33ClN2O4S/c1-22-11-16-26(21-27(22)29)36(33,34)31-28(32)17-19-30-18-5-9-24-12-14-25(15-13-24)35-20-6-10-23-7-3-2-4-8-23/h2-4,7-8,11-16,21,30H,5-6,9-10,17-20H2,1H3,(H,31,32)
InChIKeyGFBCIIOWSYYCRJ-UHFFFAOYSA-N
MW529.10 g/mol
LogP5.08
Rot. Bonds14

About N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide

N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide (PubChem CID 66689748) has the molecular formula C28H33ClN2O4S and a molecular weight of 529.10 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
PubChem CID66689748
Molecular FormulaC28H33ClN2O4S
Molecular Weight529.10 g/mol
Exact Mass528.18
IUPAC NameN-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCNCCCc2ccc(OCCCc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C28H33ClN2O4S/c1-22-11-16-26(21-27(22)29)36(33,34)31-28(32)17-19-30-18-5-9-24-12-14-25(15-13-24)35-20-6-10-23-7-3-2-4-8-23/h2-4,7-8,11-16,21,30H,5-6,9-10,17-20H2,1H3,(H,31,32)
InChIKeyGFBCIIOWSYYCRJ-UHFFFAOYSA-N
XLogP5.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.10
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
CID 66689364
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
N-(3-chloro-4-methylphenyl)-3-(2-phenylethylamino)propanamide
CID 109024309
N-[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-4-phenoxybutanamide
CID 5022343
1-[4-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 20971650
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
ethane;N-(3-phenylpropyl)-3-(3-phenylpropylamino)propanamide
CID 142168077
N-(2-methylphenyl)-3-(3-phenylpropylamino)propanamide
CID 109030922

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide (CID 66689748) is N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide is Cc1ccc(S(=O)(=O)NC(=O)CCNCCCc2ccc(OCCCc3ccccc3)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide?
The InChIKey is GFBCIIOWSYYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4S/c1-22-11-16-26(21-27(22)29)36(33,34)31-28(32)17-19-30-18-5-9-24-12-14-25(15-13-24)35-20-6-10-23-7-3-2-4-8-23/h2-4,7-8,11-16,21,30H,5-6,9-10,17-20H2,1H3,(H,31,32).
What are the key properties of N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide?
N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide has a molecular weight of 529.10 g/mol, XLogP of 5.08, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide is sourced from PubChem (CID 66689748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).