(2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide

C27H24N2O5S — CID 142722310

IUPAC(2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide
SMILESCOc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)C(N)=O)cc1OC
InChIInChI=1S/C27H24N2O5S/c1-33-22-12-6-16(15-23(22)34-2)14-21(27(28)30)29-35(31,32)24-13-10-19-8-7-17-4-3-5-18-9-11-20(24)26(19)25(17)18/h3-13,15,21,29H,14H2,1-2H3,(H2,28,30)/t21-/m0/s1
InChIKeyUTYPFOPJXZQUHQ-NRFANRHFSA-N
MW488.57 g/mol
LogP3.98
Rot. Bonds8

About (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide

(2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide (PubChem CID 142722310) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide
PubChem CID142722310
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name(2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide
SMILESCOc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)C(N)=O)cc1OC
InChIInChI=1S/C27H24N2O5S/c1-33-22-12-6-16(15-23(22)34-2)14-21(27(28)30)29-35(31,32)24-13-10-19-8-7-17-4-3-5-18-9-11-20(24)26(19)25(17)18/h3-13,15,21,29H,14H2,1-2H3,(H2,28,30)/t21-/m0/s1
InChIKeyUTYPFOPJXZQUHQ-NRFANRHFSA-N
XLogP3.98
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324
(2R)-2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 1267668
2-[[4-(ethylsulfonylamino)-2-methoxyphenyl]sulfonylamino]-3-phenylpropanamide
CID 71906880
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
N-[(3,4-dimethoxyphenyl)methyl]naphthalene-1-sulfonamide
CID 3801586
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 28543096
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
5-[[(2R)-1-amino-1-oxobutan-2-yl]sulfamoyl]-2-methoxybenzoic acid
CID 146133028
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-(3,5-dimethylphenyl)-3-phenylpropanamide
CID 28538298

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide?
The IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide (CID 142722310) is (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide.
What is the SMILES notation for (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide?
The canonical SMILES for (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide is COc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)C(N)=O)cc1OC.
What is the InChIKey of (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide?
The InChIKey is UTYPFOPJXZQUHQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-33-22-12-6-16(15-23(22)34-2)14-21(27(28)30)29-35(31,32)24-13-10-19-8-7-17-4-3-5-18-9-11-20(24)26(19)25(17)18/h3-13,15,21,29H,14H2,1-2H3,(H2,28,30)/t21-/m0/s1.
What are the key properties of (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide?
(2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide has a molecular weight of 488.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethoxyphenyl)-2-(pyren-1-ylsulfonylamino)propanamide is sourced from PubChem (CID 142722310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).