N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide

C29H34N2O5S2 — CID 10218381

IUPACN-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide
SMILESCCCN(c1cccc(NS(=O)(=O)c2cccs2)c1)C1C(=O)CC(CCc2ccccc2)(C(C)C)OC1=O
InChIInChI=1S/C29H34N2O5S2/c1-4-17-31(24-13-8-12-23(19-24)30-38(34,35)26-14-9-18-37-26)27-25(32)20-29(21(2)3,36-28(27)33)16-15-22-10-6-5-7-11-22/h5-14,18-19,21,27,30H,4,15-17,20H2,1-3H3
InChIKeyBYOHEZJGBTWMSO-UHFFFAOYSA-N
MW554.73 g/mol
LogP5.68
Rot. Bonds11

About N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide

N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide (PubChem CID 10218381) has the molecular formula C29H34N2O5S2 and a molecular weight of 554.73 g/mol. Its IUPAC name is N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide
PubChem CID10218381
Molecular FormulaC29H34N2O5S2
Molecular Weight554.73 g/mol
Exact Mass554.19
IUPAC NameN-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide
SMILESCCCN(c1cccc(NS(=O)(=O)c2cccs2)c1)C1C(=O)CC(CCc2ccccc2)(C(C)C)OC1=O
InChIInChI=1S/C29H34N2O5S2/c1-4-17-31(24-13-8-12-23(19-24)30-38(34,35)26-14-9-18-37-26)27-25(32)20-29(21(2)3,36-28(27)33)16-15-22-10-6-5-7-11-22/h5-14,18-19,21,27,30H,4,15-17,20H2,1-3H3
InChIKeyBYOHEZJGBTWMSO-UHFFFAOYSA-N
XLogP5.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 10252546
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CID 90770746
6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10309784
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10238232
N-benzyl-N-propan-2-yl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55909095
N-[4-(N-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986152
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CID 119205119
N-[4-[benzyl(methyl)amino]phenyl]thiophene-2-sulfonamide
CID 112982346
N-[3-(morpholin-4-ylmethyl)phenyl]thiophene-2-sulfonamide
CID 51698921
N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
CID 59928682
N-(4-phenylbutan-2-yl)thiophene-2-sulfonamide
CID 3722193
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide (CID 10218381) is N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide is CCCN(c1cccc(NS(=O)(=O)c2cccs2)c1)C1C(=O)CC(CCc2ccccc2)(C(C)C)OC1=O.
What is the InChIKey of N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide?
The InChIKey is BYOHEZJGBTWMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S2/c1-4-17-31(24-13-8-12-23(19-24)30-38(34,35)26-14-9-18-37-26)27-25(32)20-29(21(2)3,36-28(27)33)16-15-22-10-6-5-7-11-22/h5-14,18-19,21,27,30H,4,15-17,20H2,1-3H3.
What are the key properties of N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide?
N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide has a molecular weight of 554.73 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 10218381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).