2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H32N4O3S2 — CID 162197549

IUPAC2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(C)c(CCN)c1.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
InChIInChI=1S/C13H13N3O3S2.C10H15N.2H2/c17-12-2-1-8-16(12)10-3-5-11(6-4-10)21(18,19)15-13-14-7-9-20-13;1-8-3-4-9(2)10(7-8)5-6-11;;/h3-7,9H,1-2,8H2,(H,14,15);3-4,7H,5-6,11H2,1-2H3;2*1H
InChIKeyZRDNAMITDSMLCJ-UHFFFAOYSA-N
MW476.67 g/mol
LogP4.37
Rot. Bonds6

About 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide

2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 162197549) has the molecular formula C23H32N4O3S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID162197549
Molecular FormulaC23H32N4O3S2
Molecular Weight476.67 g/mol
Exact Mass476.19
IUPAC Name2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccc(C)c(CCN)c1.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
InChIInChI=1S/C13H13N3O3S2.C10H15N.2H2/c17-12-2-1-8-16(12)10-3-5-11(6-4-10)21(18,19)15-13-14-7-9-20-13;1-8-3-4-9(2)10(7-8)5-6-11;;/h3-7,9H,1-2,8H2,(H,14,15);3-4,7H,5-6,11H2,1-2H3;2*1H
InChIKeyZRDNAMITDSMLCJ-UHFFFAOYSA-N
XLogP4.37
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloro-6-fluorophenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159355506
1-(3,4-dimethylphenyl)piperazine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159211799
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672
molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-(trifluoromethyl)phenyl]piperidine
CID 160691780
4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466126
4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466442
4-(3-ethyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90767532
N-(2-chloro-4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822523
molecular hydrogen;4-[(3S)-2-oxo-3-(propan-2-ylamino)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159239343
(3R)-1-(4-methylphenyl)-5-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 2218530
4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466164
4-[4-[2-(5-fluoro-2-methylphenyl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215380

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 162197549) is 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccc(C)c(CCN)c1.O=C1CCCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].
What is the InChIKey of 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZRDNAMITDSMLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2.C10H15N.2H2/c17-12-2-1-8-16(12)10-3-5-11(6-4-10)21(18,19)15-13-14-7-9-20-13;1-8-3-4-9(2)10(7-8)5-6-11;;/h3-7,9H,1-2,8H2,(H,14,15);3-4,7H,5-6,11H2,1-2H3;2*1H.
What are the key properties of 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide?
2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 476.67 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)ethanamine;molecular hydrogen;4-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 162197549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).