N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide

C27H39N3O5S — CID 46110215

IUPACN-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H39N3O5S/c1-4-5-6-7-10-27(31)29-22-12-13-23(30-17-8-9-18-30)26(20-22)36(32,33)28-16-15-21-11-14-24(34-2)25(19-21)35-3/h11-14,19-20,28H,4-10,15-18H2,1-3H3,(H,29,31)
InChIKeyGINHFWURFNQHMP-UHFFFAOYSA-N
MW517.69 g/mol
LogP4.73
Rot. Bonds14

About N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide

N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide (PubChem CID 46110215) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide
PubChem CID46110215
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H39N3O5S/c1-4-5-6-7-10-27(31)29-22-12-13-23(30-17-8-9-18-30)26(20-22)36(32,33)28-16-15-21-11-14-24(34-2)25(19-21)35-3/h11-14,19-20,28H,4-10,15-18H2,1-3H3,(H,29,31)
InChIKeyGINHFWURFNQHMP-UHFFFAOYSA-N
XLogP4.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide
CID 46110521
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate
CID 46110216
3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979592
2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide
CID 4853933
1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide
CID 46110528
3-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]propanamide
CID 4849988
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]hexanamide
CID 98394961
5-(heptanoylamino)-2-methoxybenzenesulfonyl chloride
CID 114752088
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
5-(decanoylamino)-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 4643650
5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755821
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)hexanamide
CID 8800294

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide (CID 46110215) is N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide is CCCCCCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide?
The InChIKey is GINHFWURFNQHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-4-5-6-7-10-27(31)29-22-12-13-23(30-17-8-9-18-30)26(20-22)36(32,33)28-16-15-21-11-14-24(34-2)25(19-21)35-3/h11-14,19-20,28H,4-10,15-18H2,1-3H3,(H,29,31).
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide?
N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide has a molecular weight of 517.69 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide is sourced from PubChem (CID 46110215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).