N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide

C28H33ClN2O4S — CID 66689364

IUPACN-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(=O)CCNCCCc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C28H33ClN2O4S/c1-22-26(29)12-5-13-27(22)36(33,34)31-28(32)18-20-30-19-6-10-24-14-16-25(17-15-24)35-21-7-11-23-8-3-2-4-9-23/h2-5,8-9,12-17,30H,6-7,10-11,18-21H2,1H3,(H,31,32)
InChIKeyNBBYNCCIKHSIBK-UHFFFAOYSA-N
MW529.10 g/mol
LogP5.08
Rot. Bonds14

About N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide

N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide (PubChem CID 66689364) has the molecular formula C28H33ClN2O4S and a molecular weight of 529.10 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
PubChem CID66689364
Molecular FormulaC28H33ClN2O4S
Molecular Weight529.10 g/mol
Exact Mass528.18
IUPAC NameN-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC(=O)CCNCCCc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C28H33ClN2O4S/c1-22-26(29)12-5-13-27(22)36(33,34)31-28(32)18-20-30-19-6-10-24-14-16-25(17-15-24)35-21-7-11-23-8-3-2-4-9-23/h2-5,8-9,12-17,30H,6-7,10-11,18-21H2,1H3,(H,31,32)
InChIKeyNBBYNCCIKHSIBK-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-4-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
CID 66689748
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-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
N-(3-chloro-2-methylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005057
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
ethane;N-(3-phenylpropyl)-3-(3-phenylpropylamino)propanamide
CID 142168077
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
CID 2935831
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
CID 54801149

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide (CID 66689364) is N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide is Cc1c(Cl)cccc1S(=O)(=O)NC(=O)CCNCCCc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide?
The InChIKey is NBBYNCCIKHSIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4S/c1-22-26(29)12-5-13-27(22)36(33,34)31-28(32)18-20-30-19-6-10-24-14-16-25(17-15-24)35-21-7-11-23-8-3-2-4-9-23/h2-5,8-9,12-17,30H,6-7,10-11,18-21H2,1H3,(H,31,32).
What are the key properties of N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide?
N-(3-chloro-2-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-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide is sourced from PubChem (CID 66689364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).